Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00865853

Structure

InChI Key PKVIIPGIGKYQFI-UHFFFAOYSA-N
Smiles O=C(OC1(C#C)CCCCC1C(C)CC)C
InChI
InChI=1/C14H22O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h2,11,13H,5,7-10H2,1,3-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O2
Molecular Weight 222.16
AlogP 3.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 37172-05-7
NORMAN SUSDAT
PubChem 161936