Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70948324

Structure

InChI Key UWERUIGPWOVNGG-UHFFFAOYSA-N
Smiles O=C1OC(=O)C(C=CCCCCCCCC)C1
InChI
InChI=1/C14H22O3/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h9-10,12H,2-8,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O3
Molecular Weight 238.16
AlogP 3.38
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 43.37
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 25447-83-0
NORMAN SUSDAT
PubChem 227802