Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1579567HXI

Structure

InChI Key JAVXBQKCKGHZHM-AIJKMKQJSA-N
Smiles CCCOC(=O)/C=C/C=CC
InChI
InChI=1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h3,5-7H,4,8H2,1-2H3/b5-3-,7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O2
Molecular Weight 154.1
AlogP 2.07
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 10297-72-0
NORMAN SUSDAT
FDA SRS 1579567HXI