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

Structure

InChI Key SHZPEANSFIKVFI-ARJAWSKDSA-N
Smiles O(CCC=CCC)C1OCCCC1
InChI
InChI=1/C11H20O2/c1-2-3-4-6-9-12-11-8-5-7-10-13-11/h3-4,11H,2,5-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O2
Molecular Weight 184.15
AlogP 2.89
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 90879-06-4
NORMAN SUSDAT
PubChem 11701154