Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00916132

Structure

InChI Key GQDKFEMTTWAVMQ-UHFFFAOYSA-N
Smiles OCC(=C)C(C)CCCC(C)C
InChI
InChI=1/C11H22O/c1-9(2)6-5-7-10(3)11(4)8-12/h9-10,12H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O
Molecular Weight 170.17
AlogP 3.0
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94201-37-3
NORMAN SUSDAT
PubChem 3023988