Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MY27M7KHF2
EPA CompTox DTXSID50217207

Structure

InChI Key WVXQYJXDTJWWEA-UHFFFAOYSA-N
Smiles CCCCCCCOC(=O)C(=C)C#N
InChI
InChI=1S/C11H17NO2/c1-3-4-5-6-7-8-14-11(13)10(2)9-12/h2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1O2
Molecular Weight 195.13
AlogP 2.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 50.09
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6701-16-2
NORMAN SUSDAT
FDA SRS MY27M7KHF2
PubChem 23166
ChemSpider 21677.0