Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70867642

Structure

InChI Key UCFDRKLPNGITFF-UHFFFAOYSA-N
Smiles CCC(C)CCCC(C)(C)OC(C)=O
InChI
InChI=1S/C12H24O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h10H,6-9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O2
Molecular Weight 200.18
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68480-08-0
NORMAN SUSDAT
PubChem 109413
ChemSpider 98368.0