Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BQ4ETM3U4Z
EPA CompTox DTXSID6069668

Structure

InChI Key AWVSLVUVZWTQDK-UHFFFAOYSA-N
Smiles C=CCCCCCCCCCOCCC#N
InChI
InChI=1S/C14H25NO/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15/h2H,1,3-11,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H25N1O1
Molecular Weight 223.19
AlogP 4.22
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 33.02
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 63095-34-1
NORMAN SUSDAT
FDA SRS BQ4ETM3U4Z
PubChem 113007
ChemSpider 101286.0