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

Structure

InChI Key VZZSYXAVGYODQG-UHFFFAOYSA-N
Smiles CC(C)C1CCC(CCC=O)=CC1
InChI
InChI=1S/C12H20O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10,12H,3-4,6-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O1
Molecular Weight 180.15
AlogP 3.35
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1378867-81-2
NORMAN SUSDAT
PubChem 89491190