Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00864942

Structure

InChI Key TUSIZTVSUSBSQI-UHFFFAOYSA-N
Smiles CC1CCC(CC1OC(C)=O)C(C)=C
InChI
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O2
Molecular Weight 196.15
AlogP 2.93
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 20405-60-1
NORMAN SUSDAT
PubChem 30248
ChemSpider 28089.0