Molecule ID: 10444113

IUPAC Name: 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

Description: The molecule is a dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid. It has a role as a drug metabolite. It derives from an ibuprofen. It is a conjugate acid of a carboxyibuprofen anion and a carboxyibuprofen(2-).

SMILES: CC(Cc1ccc(C(C)C(=O)O)cc1)C(=O)O

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

InChI: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 2.2