Molecule ID: 90531

IUPAC Name: 2-pentoxycarbonylbenzoic 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 pentanol. It has a role as a xenobiotic metabolite, an anti-estrogen and a rat metabolite. It derives from a pentan-1-ol.

SMILES: CCCCCOC(=O)c1ccccc1C(=O)O

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

InChI: InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 3.7