Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20867819

Structure

InChI Key XPCSGXMQGQGBKU-UHFFFAOYSA-N
Smiles CCCCCCCCC(C)C#N
InChI
InChI=1S/C11H21N/c1-3-4-5-6-7-8-9-11(2)10-12/h11H,3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H21N1
Molecular Weight 167.17
AlogP 3.9
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 23.79
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 69300-15-8
NORMAN SUSDAT
PubChem 3017923
ChemSpider 2285556.0