Molecule ID: 170295

IUPAC Name: 2-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid

Description: The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol It has a role as a human urinary metabolite and a human xenobiotic metabolite.

SMILES: CCC(CCC(C)O)COC(=O)c1ccccc1C(=O)O

SELFIES: [C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 2.5