Molecule ID: 3858

IUPAC Name: 2-benzylbutanedioic acid

Description: The molecule is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It derives from a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.

SMILES: O=C(O)CC(Cc1ccccc1)C(=O)O

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

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)

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 1.2