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

Structure

InChI Key WPCVRNXUPRQKIY-UHFFFAOYSA-N
Smiles CCOC(=O)C(=Cc1ccc(OCC#C)cc1)C(=O)OCC
InChI
InChI=1S/C17H18O5/c1-4-11-22-14-9-7-13(8-10-14)12-15(16(18)20-5-2)17(19)21-6-3/h1,7-10,12H,5-6,11H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18O5
Molecular Weight 302.12
AlogP 2.21
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 61.83
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 146763-69-1
NORMAN SUSDAT
PubChem 23303881