Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2NDV3959AX
EPA CompTox DTXSID5041487

Structure

InChI Key RBKRCARRXLFUGJ-UHFFFAOYSA-N
Smiles CCC(C)(CCCC(C)C)OC(C)=O
InChI
InChI=1S/C12H24O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/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 20780-48-7
NORMAN SUSDAT
FDA SRS 2NDV3959AX
ChemSpider 80665.0