Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60864347

Structure

InChI Key NYOHMJCUHOBGBN-UHFFFAOYSA-N
Smiles CC(C)(C)C1CCC(=O)C(C1)C(C)(C)C
InChI
InChI=1S/C14H26O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h10-11H,7-9H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O1
Molecular Weight 210.2
AlogP 4.06
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13019-04-0
NORMAN SUSDAT
PubChem 114442
ChemSpider 102500.0