Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50887101

Structure

InChI Key YSABATHBMSLQLP-UHFFFAOYSA-N
Smiles COC(C)OCCC(C)CCC=C(C)C
InChI
InChI=1S/C13H26O2/c1-11(2)7-6-8-12(3)9-10-15-13(4)14-5/h7,12-13H,6,8-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H26O2
Molecular Weight 214.19
AlogP 3.77
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 68039-24-7
NORMAN SUSDAT
PubChem 107057
ChemSpider 96334.0