Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WX3M6126GD
EPA CompTox DTXSID60884080

Structure

InChI Key SFHSEXGIVSBRRK-UQGDGPGGSA-N
Smiles CCCCCC=C/C=C/C(=O)OC
InChI
InChI=1/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O2
Molecular Weight 182.13
AlogP 2.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 4493-42-9
NORMAN SUSDAT
FDA SRS WX3M6126GD