Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80885317

Structure

InChI Key GRAHDMHJZMMOHO-UHFFFAOYSA-N
Smiles OCCC(C)CCC(=C(C)C)C
InChI
InChI=1/C11H22O/c1-9(2)11(4)6-5-10(3)7-8-12/h10,12H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O
Molecular Weight 170.17
AlogP 3.14
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 25905-16-2
NORMAN SUSDAT
PubChem 117285