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

Structure

InChI Key DERQCIKRSQWNOA-UHFFFAOYSA-N
Smiles C#CC=C(C)C(OCC)OCC
InChI
InChI=1/C10H16O2/c1-5-8-9(4)10(11-6-2)12-7-3/h1,8,10H,6-7H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O2
Molecular Weight 168.12
AlogP 1.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 91057-18-0
NORMAN SUSDAT
PubChem 3021755