Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1070692

Structure

InChI Key VVHLWZHKGNSZQT-UHFFFAOYSA-N
Smiles CC(C)CC/C=C/1CCCC1=O
InChI
InChI=1S/C11H18O/c1-9(2)5-3-6-10-7-4-8-11(10)12/h6,9H,3-5,7-8H2,1-2H3/b10-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O1
Molecular Weight 166.14
AlogP 3.1
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 67845-57-2
NORMAN SUSDAT
PubChem 105768
ChemSpider 4941730.0