Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60885214

Structure

InChI Key ZNEIASKWUMVQPU-UHFFFAOYSA-N
Smiles ON=C(CCCC)C(O)(CCCC)CCCCCC
InChI
InChI=1/C16H33NO2/c1-4-7-10-11-14-16(18,13-9-6-3)15(17-19)12-8-5-2/h18-19H,4-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H33NO2
Molecular Weight 271.25
AlogP 4.9
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 52.82
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 22811-21-8
NORMAN SUSDAT
PubChem 90844