Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40886764

Structure

InChI Key NIWIFUKCMGYZHJ-UHFFFAOYSA-N
Smiles O=C(OCCC=CCC)C=C(C)C
InChI
InChI=1/C11H18O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,9H,4,7-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O2
Molecular Weight 182.13
AlogP 2.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 65416-28-6
NORMAN SUSDAT
PubChem 103390