Molecule ID: 79362

IUPAC Name: 2-octoxycarbonylbenzoic 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 octanol. It has a role as a human xenobiotic metabolite. It derives from an octan-1-ol.

SMILES: CCCCCCCCOC(=O)c1ccccc1C(=O)O

SELFIES: [C][C][C][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/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 5.3