Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ED4ZSK4KGA
EPA CompTox DTXSID4065103

Structure

InChI Key WVNHQHYIPXYFQX-UHFFFAOYSA-N
Smiles CCCCCCCCC#CC(=O)OCC
InChI
InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O2
Molecular Weight 210.16
AlogP 3.3
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 10519-17-2
NORMAN SUSDAT
FDA SRS ED4ZSK4KGA
PubChem 82694
ChemSpider 74625.0