Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20867273

Structure

InChI Key NXAJZPARDMDLKH-UHFFFAOYSA-N
Smiles COC(=O)C1CC2(CCC1(C)C=C2)C(C)C
InChI
InChI=1S/C14H22O2/c1-10(2)14-7-5-13(3,6-8-14)11(9-14)12(15)16-4/h5,7,10-11H,6,8-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O2
Molecular Weight 222.16
AlogP 3.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68966-86-9
NORMAN SUSDAT
PubChem 106713
ChemSpider 96048.0