Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60221850

Structure

InChI Key DUALVGKOWZJXLR-UHFFFAOYSA-N
Smiles CCCCCCOC(=O)c1ccc(OC)cc1
InChI
InChI=1S/C14H20O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h7-10H,3-6,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O3
Molecular Weight 236.14
AlogP 3.43
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 71607-26-6
NORMAN SUSDAT
PubChem 328893
ChemSpider 291323.0