Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30991018

Structure

InChI Key QLZRBRNPJYJRDB-UHFFFAOYSA-N
Smiles OC(C)(C)C(C=C)CC
InChI
InChI=1/C8H16O/c1-5-7(6-2)8(3,4)9/h5,7,9H,1,6H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O
Molecular Weight 128.12
AlogP 1.97
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 70760-07-5
NORMAN SUSDAT
PubChem 3018032