Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90975152

Structure

InChI Key LDZKQVMZNGHEAT-UHFFFAOYSA-N
Smiles O=CC1CC=C(CCC=C(C)C)CC1C
InChI
InChI=1/C14H22O/c1-11(2)5-4-6-13-7-8-14(10-15)12(3)9-13/h5,7,10,12,14H,4,6,8-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O
Molecular Weight 206.17
AlogP 3.9
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 59742-20-0
NORMAN SUSDAT
PubChem 108385