Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80865275

Structure

InChI Key PXLKJWMSFPYVNB-UHFFFAOYSA-N
Smiles CC(C)C1CCC(C)(CC1)OC(C)=O
InChI
InChI=1S/C12H22O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h9,11H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O2
Molecular Weight 198.16
AlogP 3.15
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 26252-11-9
NORMAN SUSDAT
PubChem 117304
ChemSpider 104829.0