Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30991831

Structure

InChI Key FZZAUWKVCPGABZ-UHFFFAOYSA-N
Smiles O=C(OCC(C)C)CC(C)CC(C)(C)C
InChI
InChI=1/C13H26O2/c1-10(2)9-15-12(14)7-11(3)8-13(4,5)6/h10-11H,7-9H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H26O2
Molecular Weight 214.19
AlogP 3.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 71436-96-9
NORMAN SUSDAT
PubChem 3018136