{"title":"Organic compounds list","description":"A practical list of common and important organic compounds grouped by functional class, with structures and source identifiers.","slug":"organic-compounds","url":"https://proteiniq.io/datasets/organic-compounds","version":"2026.10.05","updatedAt":"2026-10-05","license":{"id":"CC-BY-SA-3.0","name":"Creative Commons Attribution-ShareAlike 3.0 Unported","url":"https://creativecommons.org/licenses/by-sa/3.0/"},"attribution":"Organic compounds list by ProteinIQ (https://proteiniq.io/datasets/organic-compounds), compiled from PubChem, ChEBI, ChEMBL, NIST Chemistry WebBook, RDKit. Licensed under CC BY-SA 3.0 (https://creativecommons.org/licenses/by-sa/3.0/).","citation":"ProteinIQ (2026). Organic compounds list, version 2026.10.05. https://proteiniq.io/datasets/organic-compounds","sources":[{"name":"PubChem","url":"https://pubchem.ncbi.nlm.nih.gov/","role":"Canonical compound identifiers, names, formulas, structures, SMILES, and downloadable compound records.","licenseNote":"NCBI places no restrictions on PubChem data, though original submitters may retain rights in submitted records."},{"name":"ChEBI","url":"https://www.ebi.ac.uk/chebi/downloadsForward.do","role":"Chemical ontology classes, biological roles, synonyms, formulas, SMILES, InChI, and ChEBI identifiers.","licenseNote":"ChEBI provides ontology, flat-file, SDF, and SQL downloads from EMBL-EBI."},{"name":"ChEMBL","url":"https://www.ebi.ac.uk/chembl/","role":"Manually curated bioactive and drug-like molecule data, including drug status and ChEMBL identifiers.","licenseNote":"ChEMBL is distributed under Creative Commons Attribution-ShareAlike 3.0."},{"name":"NIST Chemistry WebBook","url":"https://webbook.nist.gov/chemistry/","role":"Reference physical chemistry data and diatomic constants for selected species.","licenseNote":"NIST SRD 69 should be cited and linked rather than mirrored wholesale."},{"name":"RDKit","url":"https://www.rdkit.org/","role":"Derived descriptors such as molecular weight, LogP, TPSA, hydrogen-bond counts, and canonicalized structures."}],"columns":[{"key":"name","label":"Name"},{"key":"formula","label":"Formula"},{"key":"molecularWeight","label":"MW (g/mol)"},{"key":"category","label":"Category"},{"key":"smiles","label":"SMILES"},{"key":"pubchemCid","label":"PubChem CID"},{"key":"sourceIds","label":"Source IDs"},{"key":"notes","label":"Notes"}],"rowCount":163,"rows":[{"id":"methane","name":"Methane","formula":"CH4","molecularWeight":16.04,"category":"Alkane","smiles":"C","pubchemCid":"297","sourceIds":["PubChem CID 297"]},{"id":"ethane","name":"Ethane","formula":"C2H6","molecularWeight":30.07,"category":"Alkane","smiles":"CC","pubchemCid":"6324","sourceIds":["PubChem CID 6324"]},{"id":"propane","name":"Propane","formula":"C3H8","molecularWeight":44.1,"category":"Alkane","smiles":"CCC","pubchemCid":"6334","sourceIds":["PubChem CID 6334"]},{"id":"butane","name":"Butane","formula":"C4H10","molecularWeight":58.12,"category":"Alkane","smiles":"CCCC","pubchemCid":"7843","sourceIds":["PubChem CID 7843"]},{"id":"pentane","name":"Pentane","formula":"C5H12","molecularWeight":72.15,"category":"Alkane","smiles":"CCCCC","pubchemCid":"8003","sourceIds":["PubChem CID 8003"]},{"id":"hexane","name":"Hexane","formula":"C6H14","molecularWeight":86.18,"category":"Alkane","smiles":"CCCCCC","pubchemCid":"8058","sourceIds":["PubChem CID 8058"]},{"id":"heptane","name":"Heptane","formula":"C7H16","molecularWeight":100.21,"category":"Alkane","smiles":"CCCCCCC","pubchemCid":"8900","sourceIds":["PubChem CID 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ethylene."},{"id":"propene","name":"Propene","formula":"C3H6","molecularWeight":42.08,"category":"Alkene","smiles":"CC=C","pubchemCid":"8252","sourceIds":["PubChem CID 8252"],"notes":"Also called propylene."},{"id":"1-butene","name":"1-Butene","formula":"C4H8","molecularWeight":56.11,"category":"Alkene","smiles":"CCC=C","pubchemCid":"7844","sourceIds":["PubChem CID 7844"]},{"id":"isobutylene","name":"Isobutylene","formula":"C4H8","molecularWeight":56.11,"category":"Alkene","smiles":"CC(=C)C","pubchemCid":"8255","sourceIds":["PubChem CID 8255"]},{"id":"1-pentene","name":"1-Pentene","formula":"C5H10","molecularWeight":70.13,"category":"Alkene","smiles":"CCCC=C","pubchemCid":"8004","sourceIds":["PubChem CID 8004"]},{"id":"1-hexene","name":"1-Hexene","formula":"C6H12","molecularWeight":84.16,"category":"Alkene","smiles":"CCCCC=C","pubchemCid":"11597","sourceIds":["PubChem CID 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753"]},{"id":"phenol","name":"Phenol","formula":"C6H6O","molecularWeight":94.11,"category":"Phenol","smiles":"C1=CC=C(C=C1)O","pubchemCid":"996","sourceIds":["PubChem CID 996"]},{"id":"eugenol","name":"Eugenol","formula":"C10H12O2","molecularWeight":164.2,"category":"Phenol","smiles":"COC1=C(C=CC(=C1)CC=C)O","pubchemCid":"3314","sourceIds":["PubChem CID 3314"]},{"id":"diethyl-ether","name":"Diethyl ether","formula":"C4H10O","molecularWeight":74.12,"category":"Ether","smiles":"CCOCC","pubchemCid":"3283","sourceIds":["PubChem CID 3283"]},{"id":"dimethyl-ether","name":"Dimethyl ether","formula":"C2H6O","molecularWeight":46.07,"category":"Ether","smiles":"COC","pubchemCid":"8254","sourceIds":["PubChem CID 8254"]},{"id":"anisole","name":"Anisole","formula":"C7H8O","molecularWeight":108.14,"category":"Aryl ether","smiles":"COC1=CC=CC=C1","pubchemCid":"7519","sourceIds":["PubChem CID 7519"]},{"id":"tetrahydrofuran","name":"Tetrahydrofuran","formula":"C4H8O","molecularWeight":72.11,"category":"Cyclic ether","smiles":"C1CCOC1","pubchemCid":"8028","sourceIds":["PubChem CID 8028"]},{"id":"1-4-dioxane","name":"1,4-Dioxane","formula":"C4H8O2","molecularWeight":88.11,"category":"Cyclic ether","smiles":"C1COCCO1","pubchemCid":"31275","sourceIds":["PubChem CID 31275"]},{"id":"formaldehyde","name":"Formaldehyde","formula":"CH2O","molecularWeight":30.03,"category":"Aldehyde","smiles":"C=O","pubchemCid":"712","sourceIds":["PubChem CID 712"]},{"id":"acetaldehyde","name":"Acetaldehyde","formula":"C2H4O","molecularWeight":44.05,"category":"Aldehyde","smiles":"CC=O","pubchemCid":"177","sourceIds":["PubChem CID 177"]},{"id":"propanal","name":"Propanal","formula":"C3H6O","molecularWeight":58.08,"category":"Aldehyde","smiles":"CCC=O","pubchemCid":"527","sourceIds":["PubChem CID 527"]},{"id":"butanal","name":"Butanal","formula":"C4H8O","molecularWeight":72.11,"category":"Aldehyde","smiles":"CCCC=O","pubchemCid":"261","sourceIds":["PubChem CID 261"]},{"id":"pentanal","name":"Pentanal","formula":"C5H10O","molecularWeight":86.13,"category":"Aldehyde","smiles":"CCCCC=O","pubchemCid":"8063","sourceIds":["PubChem CID 8063"]},{"id":"hexanal","name":"Hexanal","formula":"C6H12O","molecularWeight":100.16,"category":"Aldehyde","smiles":"CCCCCC=O","pubchemCid":"6184","sourceIds":["PubChem CID 6184"]},{"id":"heptanal","name":"Heptanal","formula":"C7H14O","molecularWeight":114.19,"category":"Aldehyde","smiles":"CCCCCCC=O","pubchemCid":"8130","sourceIds":["PubChem CID 8130"]},{"id":"octanal","name":"Octanal","formula":"C8H16O","molecularWeight":128.22,"category":"Aldehyde","smiles":"CCCCCCCC=O","pubchemCid":"454","sourceIds":["PubChem CID 454"]},{"id":"benzaldehyde","name":"Benzaldehyde","formula":"C7H6O","molecularWeight":106.12,"category":"Aromatic 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6569"]},{"id":"2-pentanone","name":"2-Pentanone","formula":"C5H10O","molecularWeight":86.13,"category":"Ketone","smiles":"CCCC(=O)C","pubchemCid":"7895","sourceIds":["PubChem CID 7895"]},{"id":"3-pentanone","name":"3-Pentanone","formula":"C5H10O","molecularWeight":86.13,"category":"Ketone","smiles":"CCC(=O)CC","pubchemCid":"7288","sourceIds":["PubChem CID 7288"]},{"id":"2-hexanone","name":"2-Hexanone","formula":"C6H12O","molecularWeight":100.16,"category":"Ketone","smiles":"CCCCC(=O)C","pubchemCid":"11583","sourceIds":["PubChem CID 11583"]},{"id":"cyclohexanone","name":"Cyclohexanone","formula":"C6H10O","molecularWeight":98.15,"category":"Ketone","smiles":"C1CCC(=O)CC1","pubchemCid":"7967","sourceIds":["PubChem CID 7967"]},{"id":"acetophenone","name":"Acetophenone","formula":"C8H8O","molecularWeight":120.15,"category":"Aromatic ketone","smiles":"CC(=O)C1=CC=CC=C1","pubchemCid":"7410","sourceIds":["PubChem CID 7410"]},{"id":"benzophenone","name":"Benzophenone","formula":"C13H10O","molecularWeight":182.22,"category":"Aromatic ketone","smiles":"C1=CC=C(C=C1)C(=O)C2=CC=CC=C2","pubchemCid":"3102","sourceIds":["PubChem CID 3102"]},{"id":"camphor","name":"Camphor","formula":"C10H16O","molecularWeight":152.24,"category":"Terpenoid ketone","smiles":"CC1(C2CCC1(C(=O)C2)C)C","pubchemCid":"2537","sourceIds":["PubChem CID 2537"]},{"id":"formic-acid","name":"Formic acid","formula":"CH2O2","molecularWeight":46.03,"category":"Carboxylic acid","smiles":"C(=O)O","pubchemCid":"284","sourceIds":["PubChem CID 284"]},{"id":"acetic-acid","name":"Acetic acid","formula":"C2H4O2","molecularWeight":60.05,"category":"Carboxylic acid","smiles":"CC(=O)O","pubchemCid":"176","sourceIds":["PubChem CID 176"]},{"id":"propionic-acid","name":"Propionic acid","formula":"C3H6O2","molecularWeight":74.08,"category":"Carboxylic acid","smiles":"CCC(=O)O","pubchemCid":"1032","sourceIds":["PubChem CID 1032"]},{"id":"butyric-acid","name":"Butyric acid","formula":"C4H8O2","molecularWeight":88.11,"category":"Carboxylic acid","smiles":"CCCC(=O)O","pubchemCid":"264","sourceIds":["PubChem CID 264"]},{"id":"valeric-acid","name":"Valeric acid","formula":"C5H10O2","molecularWeight":102.13,"category":"Carboxylic acid","smiles":"CCCCC(=O)O","pubchemCid":"7991","sourceIds":["PubChem CID 7991"]},{"id":"hexanoic-acid","name":"Hexanoic acid","formula":"C6H12O2","molecularWeight":116.16,"category":"Carboxylic acid","smiles":"CCCCCC(=O)O","pubchemCid":"8892","sourceIds":["PubChem CID 8892"],"notes":"Also called caproic acid."},{"id":"heptanoic-acid","name":"Heptanoic acid","formula":"C7H14O2","molecularWeight":130.19,"category":"Carboxylic acid","smiles":"CCCCCCC(=O)O","pubchemCid":"8094","sourceIds":["PubChem CID 8094"]},{"id":"octanoic-acid","name":"Octanoic acid","formula":"C8H16O2","molecularWeight":144.21,"category":"Carboxylic 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