List of isomers of alkanes
A focused list of alkane structural isomers with formulas, names, SMILES, and source identifiers.
| Name | Formula | Category | SMILES | PubChem CID |
|---|---|---|---|---|
| Methane | CH4 | C1 alkane | C | 297 |
| Ethane | C2H6 | C2 alkane | CC | 6324 |
| Propane | C3H8 | C3 alkane | CCC | 6334 |
| n-Butane | C4H10 | C4 alkane isomer | CCCC | 7843 |
| Isobutane | C4H10 | C4 alkane isomer | CC(C)C | 6360 |
| n-Pentane | C5H12 | C5 alkane isomer | CCCCC | 8003 |
| Isopentane | C5H12 | C5 alkane isomer | CCC(C)C | 6556 |
| Neopentane | C5H12 | C5 alkane isomer | CC(C)(C)C | 10041 |
| n-Hexane | C6H14 | C6 alkane isomer | CCCCCC | 8058 |
| 2-Methylpentane | C6H14 | C6 alkane isomer | CCCC(C)C | 7892 |
| 3-Methylpentane | C6H14 | C6 alkane isomer | CCC(C)CC | 7282 |
| 2,2-Dimethylbutane | C6H14 | C6 alkane isomer | CCC(C)(C)C | 6403 |
| 2,3-Dimethylbutane | C6H14 | C6 alkane isomer | CC(C)C(C)C | 6589 |
| n-Heptane | C7H16 | C7 alkane isomer | CCCCCCC | 8900 |
| 2-Methylhexane | C7H16 | C7 alkane isomer | CCCCC(C)C | 11582 |
| 3-Methylhexane | C7H16 | C7 alkane isomer | CCCC(C)CC | 11507 |
| 3-Ethylpentane | C7H16 | C7 alkane isomer | CCC(CC)CC | 12048 |
| 2,2-Dimethylpentane | C7H16 | C7 alkane isomer | CCCC(C)(C)C | 11542 |
| 2,3-Dimethylpentane | C7H16 | C7 alkane isomer | CCC(C)C(C)C | 11260 |
| 2,4-Dimethylpentane | C7H16 | C7 alkane isomer | CC(C)CC(C)C | 7907 |
| 3,3-Dimethylpentane | C7H16 | C7 alkane isomer | CCC(C)(C)CC | 11229 |
| 2,2,3-Trimethylbutane | C7H16 | C7 alkane isomer | CC(C)C(C)(C)C | 10044 |
| n-Octane | C8H18 | C8 alkane isomer | CCCCCCCC | 356 |
| 2-Methylheptane | C8H18 | C8 alkane isomer | CCCCCC(C)C | 11594 |
| 3-Methylheptane | C8H18 | C8 alkane isomer | CCCCC(C)CC | 11519 |
| 4-Methylheptane | C8H18 | C8 alkane isomer | CCCC(C)CCC | 11512 |
| 3-Ethylhexane | C8H18 | C8 alkane isomer | CCCC(CC)CC | 12096 |
| 2,2-Dimethylhexane | C8H18 | C8 alkane isomer | CCCCC(C)(C)C | 11551 |
| 2,3-Dimethylhexane | C8H18 | C8 alkane isomer | CCCC(C)C(C)C | 11447 |
| 2,4-Dimethylhexane | C8H18 | C8 alkane isomer | CCC(C)CC(C)C | 11511 |
| 2,5-Dimethylhexane | C8H18 | C8 alkane isomer | CC(C)CCC(C)C | 11592 |
| 3,3-Dimethylhexane | C8H18 | C8 alkane isomer | CCCC(C)(C)CC | 11233 |
| 3,4-Dimethylhexane | C8H18 | C8 alkane isomer | CCC(C)C(C)CC | 11412 |
| Nonane | C9H20 | Linear alkane | CCCCCCCCC | 8141 |
| Decane | C10H22 | Linear alkane | CCCCCCCCCC | 15600 |
| Undecane | C11H24 | Linear alkane | CCCCCCCCCCC | 14257 |
| Dodecane | C12H26 | Linear alkane | CCCCCCCCCCCC | 8182 |
| Tridecane | C13H28 | Linear alkane | CCCCCCCCCCCCC | 12388 |
| Tetradecane | C14H30 | Linear alkane | CCCCCCCCCCCCCC | 12389 |
| Pentadecane | C15H32 | Linear alkane | CCCCCCCCCCCCCCC | 12391 |
| Hexadecane | C16H34 | Linear alkane | CCCCCCCCCCCCCCCC | 11006 |
| Heptadecane | C17H36 | Linear alkane | CCCCCCCCCCCCCCCCC | 12398 |
| Octadecane | C18H38 | Linear alkane | CCCCCCCCCCCCCCCCCC | 11635 |
| Nonadecane | C19H40 | Linear alkane | CCCCCCCCCCCCCCCCCCC | 12401 |
| Eicosane | C20H42 | Linear alkane | CCCCCCCCCCCCCCCCCCCC | 8222 |
| 2-Methyloctane | C9H20 | Methylalkane isomer | CCCCCCC(C)C | 18591 |
| 3-Methyloctane | C9H20 | Methylalkane isomer | CCCCCC(C)CC | 16664 |
| 4-Methyloctane | C9H20 | Methylalkane isomer | CCCCC(C)CCC | 16665 |
| 2-Methylnonane | C10H22 | Methylalkane isomer | CCCCCCCC(C)C | 13379 |
| 3-Methylnonane | C10H22 | Methylalkane isomer | CCCCCCC(C)CC | 22202 |
| 4-Methylnonane | C10H22 | Methylalkane isomer | CCCCCC(C)CCC | 28455 |
| 5-Methylnonane | C10H22 | Methylalkane isomer | CCCCC(C)CCCC | 27518 |
| 2-Methyldecane | C11H24 | Methylalkane isomer | CCCCCCCCC(C)C | 23415 |
| 3-Methyldecane | C11H24 | Methylalkane isomer | CCCCCCCC(C)CC | 92239 |
| 4-Methyldecane | C11H24 | Methylalkane isomer | CCCCCCC(C)CCC | 17835 |
| 5-Methyldecane | C11H24 | Methylalkane isomer | CCCCCC(C)CCCC | 93071 |
| 2-Methylundecane | C12H26 | Methylalkane isomer | CCCCCCCCCC(C)C | 23459 |
| 3-Methylundecane | C12H26 | Methylalkane isomer | CCCCCCCCC(C)CC | 13845 |
| 4-Methylundecane | C12H26 | Methylalkane isomer | CCCCCCCC(C)CCC | 520454 |
| 5-Methylundecane | C12H26 | Methylalkane isomer | CCCCCCC(C)CCCC | 94213 |
| 2-Methyldodecane | C13H28 | Methylalkane isomer | CCCCCCCCCCC(C)C | 15270 |
| 3-Methyldodecane | C13H28 | Methylalkane isomer | CCCCCCCCCC(C)CC | 28469 |
| 4-Methyldodecane | C13H28 | Methylalkane isomer | CCCCCCCCC(C)CCC | 521958 |
| 5-Methyldodecane | C13H28 | Methylalkane isomer | CCCCCCCC(C)CCCC | 519423 |
| 2-Methyltridecane | C14H30 | Methylalkane isomer | CCCCCCCCCCCC(C)C | 15269 |
| 3-Methyltridecane | C14H30 | Methylalkane isomer | CCCCCCCCCCC(C)CC | 110848 |
| 4-Methyltridecane | C14H30 | Methylalkane isomer | CCCCCCCCCC(C)CCC | 117325 |
| 5-Methyltridecane | C14H30 | Methylalkane isomer | CCCCCCCCC(C)CCCC | 520182 |
| 2-Methyltetradecane | C15H32 | Methylalkane isomer | CCCCCCCCCCCCC(C)C | 15268 |
| 3-Methyltetradecane | C15H32 | Methylalkane isomer | CCCCCCCCCCCC(C)CC | 86735 |
| 4-Methyltetradecane | C15H32 | Methylalkane isomer | CCCCCCCCCCC(C)CCC | 520179 |
| 5-Methyltetradecane | C15H32 | Methylalkane isomer | CCCCCCCCCC(C)CCCC | 98976 |
| 2-Methylpentadecane | C16H34 | Methylalkane isomer | CCCCCCCCCCCCCC(C)C | 15267 |
| 3-Methylpentadecane | C16H34 | Methylalkane isomer | CCCCCCCCCCCCC(C)CC | 17899 |
| 4-Methylpentadecane | C16H34 | Methylalkane isomer | CCCCCCCCCCCC(C)CCC | 17751 |
| 5-Methylpentadecane | C16H34 | Methylalkane isomer | CCCCCCCCCCC(C)CCCC | 32796 |
| 2,2-Dimethylheptane | C9H20 | Dimethylalkane isomer | CCCCCC(C)(C)C | 14062 |
| 2,3-Dimethylheptane | C9H20 | Dimethylalkane isomer | CCCCC(C)C(C)C | 26375 |
| 2,4-Dimethylheptane | C9H20 | Dimethylalkane isomer | CCCC(C)CC(C)C | 16656 |
| 2,5-Dimethylheptane | C9H20 | Dimethylalkane isomer | CCC(C)CCC(C)C | 16662 |
| 3,3-Dimethylheptane | C9H20 | Dimethylalkane isomer | CCCCC(C)(C)CC | 520991 |
| 3,4-Dimethylheptane | C9H20 | Dimethylalkane isomer | CCCC(C)C(C)CC | 13534 |
| 3,5-Dimethylheptane | C9H20 | Dimethylalkane isomer | CCC(C)CC(C)CC | 13558 |
| 4,4-Dimethylheptane | C9H20 | Dimethylalkane isomer | CCCC(C)(C)CCC | 136827 |
| 2,2-Dimethyloctane | C10H22 | Dimethylalkane isomer | CCCCCCC(C)(C)C | 85150 |
| 2,3-Dimethyloctane | C10H22 | Dimethylalkane isomer | CCCCCC(C)C(C)C | 23531 |
| 2,4-Dimethyloctane | C10H22 | Dimethylalkane isomer | CCCCC(C)CC(C)C | 92978 |
| 2,5-Dimethyloctane | C10H22 | Dimethylalkane isomer | CCCC(C)CCC(C)C | 139988 |
| 3,3-Dimethyloctane | C10H22 | Dimethylalkane isomer | CCCCCC(C)(C)CC | 138117 |
| 3,4-Dimethyloctane | C10H22 | Dimethylalkane isomer | CCCCC(C)C(C)CC | 85926 |
| 3,5-Dimethyloctane | C10H22 | Dimethylalkane isomer | CCCC(C)CC(C)CC | 139989 |
| 4,4-Dimethyloctane | C10H22 | Dimethylalkane isomer | CCCCC(C)(C)CCC | 85151 |
| 2,2-Dimethylnonane | C11H24 | Dimethylalkane isomer | CCCCCCCC(C)(C)C | 176691 |
| 2,3-Dimethylnonane | C11H24 | Dimethylalkane isomer | CCCCCCC(C)C(C)C | 520397 |
| 2,4-Dimethylnonane | C11H24 | Dimethylalkane isomer | CCCCCC(C)CC(C)C | 524749 |
| 2,5-Dimethylnonane | C11H24 | Dimethylalkane isomer | CCCCC(C)CCC(C)C | 28456 |
| 3,3-Dimethylnonane | C11H24 | Dimethylalkane isomer | CCCCCCC(C)(C)CC | 529413 |
| 3,4-Dimethylnonane | C11H24 | Dimethylalkane isomer | CCCCCC(C)C(C)CC | 13353494 |
| 3,5-Dimethylnonane | C11H24 | Dimethylalkane isomer | CCCCC(C)CC(C)CC | 20143700 |
| 4,4-Dimethylnonane | C11H24 | Dimethylalkane isomer | CCCCCC(C)(C)CCC | 53425988 |
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Methodology
The starter list covers low-carbon alkanes and named structural isomers. PubChem identifiers anchor each molecule, while RDKit or Open Babel can canonicalize larger generated isomer sets.
Expansion plan
Generate complete isomer sets by formula using cheminformatics enumeration, then validate names and identifiers against PubChem before publishing larger downloads.
Sources
PubChem
Canonical compound identifiers, names, formulas, structures, SMILES, and downloadable compound records.
NIST Chemistry WebBook
Reference physical chemistry data and diatomic constants for selected species.
RDKit
Derived descriptors such as molecular weight, LogP, TPSA, hydrogen-bond counts, and canonicalized structures.