Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6073730

Structure

InChI Key TVNMPNXDTXVZKV-UHFFFAOYSA-N
Smiles CCC(C)(CC)C(=O)OCC(C)C
InChI
InChI=1S/C11H22O2/c1-6-11(5,7-2)10(12)13-8-9(3)4/h9H,6-8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O2
Molecular Weight 186.16
AlogP 3.01
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 96723-99-8
NORMAN SUSDAT
PubChem 94707
ChemSpider 85455.0