Molecule ID: 43222

IUPAC Name: 2,6-dimethylheptanoic acid

Description: The molecule is a methyl-branched chain fatty acid that is heptanoic acid substituted by a methyl group at positions 2 and 6. It has a role as a bacterial xenobiotic metabolite. It is a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2,6-dimethylheptanoate.

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

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

InChI: InChI=1S/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 3.1