Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30158684

Structure

InChI Key XQJQKXSIFKNEPF-UHFFFAOYSA-N
Smiles CC(C)COC(CC(C)C)OCC(C)C
InChI
InChI=1S/C13H28O2/c1-10(2)7-13(14-8-11(3)4)15-9-12(5)6/h10-13H,7-9H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H28O2
Molecular Weight 216.21
AlogP 3.7
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 18.46
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13439-98-0
NORMAN SUSDAT
PubChem 83453
ChemSpider 75301.0