Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JAZ26EQ8IU
EPA CompTox DTXSID60888881

Structure

InChI Key CQAJCSVXUQEABC-UHFFFAOYSA-N
Smiles CC1CCC(OC(C)=O)C(C1)C(C)(C)C
InChI
InChI=1S/C13H24O2/c1-9-6-7-12(15-10(2)14)11(8-9)13(3,4)5/h9,11-12H,6-8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O2
Molecular Weight 212.18
AlogP 3.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 115724-27-1
NORMAN SUSDAT
FDA SRS JAZ26EQ8IU
PubChem 16206258
ChemSpider 17334428.0