Molecule ID: 74603325

IUPAC Name: 3-[4-(1-carboxylatoethyl)phenyl]-2-methylpropanoate

Description: The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has a role as a drug metabolite. It is a conjugate base of a carboxyibuprofen.

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-1][C][=C][Ring1][O][C][=Branch1][C][=O][O-1]

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)/p-2

Molecular Properties:
- Polar Surface Area: 80.3 Ų
- LogP: 3.6