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

Structure

InChI Key DEROEFJZVPSIAO-UHFFFAOYSA-N
Smiles CCOCC1CCC(COCC)CC1
InChI
InChI=1S/C12H24O2/c1-3-13-9-11-5-7-12(8-6-11)10-14-4-2/h11-12H,3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O2
Molecular Weight 200.18
AlogP 2.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 54889-63-3
NORMAN SUSDAT
PubChem 565573
ChemSpider 491637.0