Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30867340

Structure

InChI Key UBAUJRANUAYEKE-UHFFFAOYSA-N
Smiles CC1C=C(C)CC(C=C(/C)C(C)=O)C1C
InChI
InChI=1S/C14H22O/c1-9-6-10(2)12(4)14(7-9)8-11(3)13(5)15/h6,8,10,12,14H,7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O1
Molecular Weight 206.17
AlogP 3.76
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 67801-31-4
NORMAN SUSDAT
PubChem 6437271
ChemSpider 4941841.0