About this dataset
Organic compounds are carbon-based compounds typically organized by their carbon skeleton and functional groups. Those functional groups—such as alcohol, carbonyl, carboxylic acid, amine, and ester groups—are often more useful than formula alone for predicting reactivity and physical behavior.
No practical page can list every organic compound: the chemical space is far too large. This dataset is a curated reference set of recognizable examples across major classes, with names, formulas, structures, and stable identifiers for teaching and computational work.
The main families of organic compounds
Hydrocarbons contain only carbon and hydrogen and include alkanes, alkenes, alkynes, and aromatic compounds. Adding oxygen, nitrogen, sulfur, or halogens produces families such as alcohols, ethers, aldehydes, ketones, acids, esters, amines, amides, and heterocycles.
A molecule can belong to more than one useful class. Salicylic acid, for example, contains both a phenol and a carboxylic acid group. The category in this table is therefore a practical primary label rather than an exhaustive description of every structural feature.
Reading formulas and structures
Molecular formulas report how many atoms of each element are present but do not uniquely describe connectivity. Structural isomers can share a formula while having different bonds and properties. The SMILES column preserves that connectivity in a compact text form, and the PubChem CID links each row to a specific compound record.
How this dataset was assembled
Recognizable carbon compounds grouped by their main functional class. Each row is pinned to a PubChem CID; the SMILES, formula, and InChIKey come from that record and are validated with RDKit. ChEBI and ChEMBL are recommended for expanded class and bioactivity annotations.
Each row retains source identifiers where available. Molecular weight is calculated from the recorded formula, and the original names, structures, classifications, and database links remain visible so individual entries can be checked before reuse.
License and citation
This compilation is free to download and reuse under the Creative Commons Attribution-ShareAlike 3.0 Unported license. Credit ProteinIQ and the original sources when you share it or publish results that use it. Rows derived from ChEMBL carry share-alike terms, so adapted versions must be released under the same license.
Suggested citation: ProteinIQ (2026). Organic compounds list, version 2026.10.05. https://proteiniq.io/datasets/organic-compounds
Sources and further reading
- PubChem: Canonical compound identifiers, names, formulas, structures, SMILES, and downloadable compound records. NCBI places no restrictions on PubChem data, though original submitters may retain rights in submitted records.
- ChEBI: Chemical ontology classes, biological roles, synonyms, formulas, SMILES, InChI, and ChEBI identifiers. ChEBI provides ontology, flat-file, SDF, and SQL downloads from EMBL-EBI.
- ChEMBL: Manually curated bioactive and drug-like molecule data, including drug status and ChEMBL identifiers. ChEMBL is distributed under Creative Commons Attribution-ShareAlike 3.0.
- NIST Chemistry WebBook: Reference physical chemistry data and diatomic constants for selected species. NIST SRD 69 should be cited and linked rather than mirrored wholesale.
- RDKit: Derived descriptors such as molecular weight, LogP, TPSA, hydrogen-bond counts, and canonicalized structures.