Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7071020

Structure

InChI Key GNEQOLFOUYGYKZ-UHFFFAOYSA-N
Smiles CC(C)CC(C)(C)CC=O
InChI
InChI=1S/C9H18O/c1-8(2)7-9(3,4)5-6-10/h6,8H,5,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O1
Molecular Weight 142.14
AlogP 2.65
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 68039-71-4
NORMAN SUSDAT
PubChem 106457
ChemSpider 95844.0