Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70868578

Structure

InChI Key LODLFUCEWWWXPR-UHFFFAOYSA-N
Smiles O1CC(C)(COC1C(C)CCC)CCC
InChI
InChI=1/C13H26O2/c1-5-7-11(3)12-14-9-13(4,8-6-2)10-15-12/h11-12H,5-10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H26O2
Molecular Weight 214.19
AlogP 3.6
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 80480-24-6
NORMAN SUSDAT
PubChem 166523