Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40960533

Structure

InChI Key PGFSFOKKOCLHFQ-UHFFFAOYSA-N
Smiles OC(C=C)(C)C(C)C
InChI
InChI=1/C7H14O/c1-5-7(4,8)6(2)3/h5-6,8H,1H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O
Molecular Weight 114.1
AlogP 1.58
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 40076-53-7
NORMAN SUSDAT
PubChem 3084767