diethyl oxalate

C6H10O4 — CID 7268

IUPACdiethyl oxalate
SMILESCCOC(=O)C(=O)OCC
InChIInChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3
InChIKeyWYACBZDAHNBPPB-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.11
Rot. Bonds2

About diethyl oxalate

diethyl oxalate (PubChem CID 7268) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is diethyl oxalate.

Molecular Properties

Compound Namediethyl oxalate
PubChem CID7268
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namediethyl oxalate
SMILESCCOC(=O)C(=O)OCC
InChIInChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3
InChIKeyWYACBZDAHNBPPB-UHFFFAOYSA-N
XLogP0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl oxalate?
The IUPAC name of diethyl oxalate (CID 7268) is diethyl oxalate.
What is the SMILES notation for diethyl oxalate?
The canonical SMILES for diethyl oxalate is CCOC(=O)C(=O)OCC.
What is the InChIKey of diethyl oxalate?
The InChIKey is WYACBZDAHNBPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3.
What are the key properties of diethyl oxalate?
diethyl oxalate has a molecular weight of 146.14 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl oxalate is sourced from PubChem (CID 7268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).