Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0066113

Structure

InChI Key VBBZORLTUCTLEO-UHFFFAOYSA-N
Smiles CCCCCCCCCCOCCC#N
InChI
InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h2-10,12-13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H25N1O1
Molecular Weight 211.19
AlogP 4.06
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 33.02
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 16728-51-1
NORMAN SUSDAT
PubChem 85577
ChemSpider 77181.0