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

Structure

InChI Key KGJMFJPRTDUZAQ-UHFFFAOYSA-N
Smiles OCCOC1CCC2C3CC(C=C3)C12
InChI
InChI=1S/C12H18O2/c13-5-6-14-11-4-3-10-8-1-2-9(7-8)12(10)11/h1-2,8-13H,3-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.13
AlogP 1.6
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68586-17-4
NORMAN SUSDAT