Molecule ID: 22174002

IUPAC Name: 3-methylhexanedioate

Description: The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methyladipic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid dianion and a 3-methyladipate. It is a conjugate base of a 3-methyladipic acid.

SMILES: CC(CCC(=O)[O-])CC(=O)[O-]

SELFIES: [C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1]

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)/p-2

Molecular Properties:
- Polar Surface Area: 80.3 Ų
- LogP: 1.7