Molecule ID: 527876

IUPAC Name: 5-chlorooctyl acetate

Description: The molecule is an acetate ester that is octyl acetate substituted by a chloro group at position 5. It has a role as a metabolite. It is an acetate ester and an organochlorine compound.

SMILES: CCCC(Cl)CCCCOC(C)=O

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

InChI: InChI=1S/C10H19ClO2/c1-3-6-10(11)7-4-5-8-13-9(2)12/h10H,3-8H2,1-2H3

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 3.1