Molecule ID: 110394

IUPAC Name: 2-(7-methyloctoxycarbonyl)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 isononanol. It has a role as a human xenobiotic metabolite.

SMILES: CC(C)CCCCCCOC(=O)c1ccccc1C(=O)O

SELFIES: [C][C][Branch1][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/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 5.6