Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1069241

Structure

InChI Key NFMTVOFPAPETFY-UHFFFAOYSA-N
Smiles CC(C)=CCC/C(C)=C/CC(C)(C)C#N
InChI
InChI=1S/C14H23N/c1-12(2)7-6-8-13(3)9-10-14(4,5)11-15/h7,9H,6,8,10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H23N1
Molecular Weight 205.18
AlogP 4.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 23.79
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 58260-78-9
NORMAN SUSDAT
PubChem 6436709
ChemSpider 4941328.0