Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70867581

Structure

InChI Key COJYJCJUBHUSDJ-UHFFFAOYSA-N
Smiles CC(CC(C)(C)C)C(C)C=O
InChI
InChI=1S/C10H20O/c1-8(9(2)7-11)6-10(3,4)5/h7-9H,6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O1
Molecular Weight 156.15
AlogP 2.89
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 68391-29-7
NORMAN SUSDAT
PubChem 109323
ChemSpider 98290.0