Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30886334

Structure

InChI Key YIGYAWHTWIGTAQ-UHFFFAOYSA-N
Smiles CC(=CCCC(C)(C=C)OC(=O)N(C)C)C
InChI
InChI=1S/C13H23NO2/c1-7-13(4,10-8-9-11(2)3)16-12(15)14(5)6/h7,9H,1,8,10H2,2-6H3/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H23N1O2
Molecular Weight 225.17
AlogP 3.38
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 29.54
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 67643-70-3
NORMAN SUSDAT
PubChem 56843582
ChemSpider 23352176.0