Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3068831

Structure

InChI Key FCYCBANDFCFMCL-UHFFFAOYSA-N
Smiles CCCCCCC(C)=C(/C)C#N
InChI
InChI=1S/C11H19N/c1-4-5-6-7-8-10(2)11(3)9-12/h4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H19N1
Molecular Weight 165.15
AlogP 3.82
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 23.79
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 53153-67-6
NORMAN SUSDAT
PubChem 6504396
ChemSpider 5004792.0