Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W4U872ELT3
EPA CompTox DTXSID60863153

Structure

InChI Key AOOGNPSUQVRFMF-UHFFFAOYSA-N
Smiles OC(C=C)(C)CC(C)C
InChI
InChI=1/C8H16O/c1-5-8(4,9)6-7(2)3/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 3329-48-4
NORMAN SUSDAT
FDA SRS W4U872ELT3
PubChem 102981