Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key BALAUIYKESNHDW-UHFFFAOYSA-N
Smiles CCC(=O)OC1C=CC2C3CCC(C3)C12
InChI
InChI=1S/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O2
Molecular Weight 206.13
AlogP 2.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68912-13-0
NORMAN SUSDAT
PubChem 3034895
ChemSpider 2299266.0