Molecule ID: 53435015

IUPAC Name: 2-(3-carboxypropoxycarbonyl)benzoic acid

Description: The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid. It derives from a 4-hydroxybutyric acid.

SMILES: O=C(O)CCCOC(=O)c1ccccc1C(=O)O

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

InChI: InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 1.0