Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20885851

Structure

InChI Key NVDQZWFNNNAZNK-UHFFFAOYSA-N
Smiles COC(COCCC(C)CCC=C(C)C)OC
InChI
InChI=1S/C14H28O3/c1-12(2)7-6-8-13(3)9-10-17-11-14(15-4)16-5/h7,13-14H,6,8-11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H28O3
Molecular Weight 244.2
AlogP 3.39
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 27.69
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 41847-86-3
NORMAN SUSDAT
PubChem 162492
ChemSpider 142670.0