Molecule ID: 5043349

IUPAC Name: 2-benzylbutanedioate

Description: The molecule is a dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a succinate(2-). It is a conjugate base of a 2-benzylsuccinic acid.

SMILES: O=C([O-])CC(Cc1ccccc1)C(=O)[O-]

SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2

Molecular Properties:
- Polar Surface Area: 80.3 Ų
- LogP: 2.5