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

Structure

InChI Key OVHYGGOAWKXJLR-UHFFFAOYSA-N
Smiles OCC=C(C#CC(O)(CC)CC)C
InChI
InChI=1/C11H18O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h7,12-13H,4-5,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O2
Molecular Weight 182.13
AlogP 1.48
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 40.46
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 84282-46-2
NORMAN SUSDAT
PubChem 3019832