Molecule ID: 12292

IUPAC Name: 3-methylhexanedioic acid

Description: The molecule is an alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-methyladipate(2-) and a 3-methyladipate.

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

SELFIES: [C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 0.4