Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10699848

Structure

InChI Key UKTWPGDYTUPYNF-UHFFFAOYSA-N
Smiles CCCC(C)C(CC=C)(C#N)C(=O)OCC
InChI
InChI=1S/C13H21NO2/c1-5-8-11(4)13(10-14,9-6-2)12(15)16-7-3/h6,11H,2,5,7-9H2,1,3-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21N1O2
Molecular Weight 223.16
AlogP 3.07
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 50.09
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 33422-23-0
NORMAN SUSDAT
PubChem 53428703
ChemSpider 26558707.0