Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90885924

Structure

InChI Key QUGQATRJSUHGGA-UHFFFAOYSA-N
Smiles COCCC(C)CCC=C(C)C
InChI
InChI=1S/C11H22O/c1-10(2)6-5-7-11(3)8-9-12-4/h6,11H,5,7-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O1
Molecular Weight 170.17
AlogP 3.41
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 55915-70-3
NORMAN SUSDAT
PubChem 91936
ChemSpider 83014.0