Molecule ID: 12587

IUPAC Name: 4-methylpentanoic acid

Description: The molecule is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isocaproate.

SMILES: CC(C)CCC(=O)O

SELFIES: [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 1.4