Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60864448

Structure

InChI Key IJGCQHHZHDMDOD-UHFFFAOYSA-N
Smiles CCC(=O)C(C)C(=O)C(C)CC=C(C)C
InChI
InChI=1S/C13H22O2/c1-6-12(14)11(5)13(15)10(4)8-7-9(2)3/h7,10-11H,6,8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O2
Molecular Weight 210.16
AlogP 3.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 34.14
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13851-06-4
NORMAN SUSDAT
PubChem 114572
ChemSpider 102623.0