Molecule ID: 165618

IUPAC Name: 2-cyclohexyloxycarbonylbenzoic acid

Description: The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate. It has a role as a xenobiotic metabolite. It derives from a cyclohexanol.

SMILES: O=C(O)c1ccccc1C(=O)OC1CCCCC1

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

InChI: InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 2.9