Molecule ID: 79408

IUPAC Name: ethyl 4-tert-butylbenzoate

Description: The molecule is a benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol. It has a role as a metabolite.

SMILES: CCOC(=O)c1ccc(C(C)(C)C)cc1

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

InChI: InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 4.3