Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7066431

Structure

InChI Key RVZOYGPNLXRIEQ-UHFFFAOYSA-N
Smiles CCCCOCCOCC=C
InChI
InChI=1S/C9H18O2/c1-3-5-7-11-9-8-10-6-4-2/h4H,2-3,5-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2
Molecular Weight 158.13
AlogP 2.01
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 18854-51-8
NORMAN SUSDAT
PubChem 87828
ChemSpider 79236.0