Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20955144

Structure

InChI Key OZBFUQLOVFXDNK-UHFFFAOYSA-N
Smiles O=C(OC1C=C(C)C2CC1C2(C)C)C
InChI
InChI=1/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.13
AlogP 2.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 33522-69-9
NORMAN SUSDAT
PubChem 118088