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

Structure

InChI Key FDAVWZNEFYRZSM-UHFFFAOYSA-N
Smiles N#CC(=CCC1CC=C(C)C1(C)C)C(=O)OCC
InChI
InChI=1/C15H21NO2/c1-5-18-14(17)12(10-16)7-9-13-8-6-11(2)15(13,3)4/h6-7,13H,5,8-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21NO2
Molecular Weight 247.16
AlogP 3.38
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 50.09
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 79569-97-4
NORMAN SUSDAT
PubChem 3018842