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COCONUT Compound

DIETHYL OXALATE

CNP0247070.0 · C6H10O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameDIETHYL OXALATE
IUPAC Namediethyl oxalate
COCONUT IDCNP0247070.0
CAS95-92-1
InChIKeyWYACBZDAHNBPPB-UHFFFAOYSA-N
InChIInChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3
SMILESCCOC(=O)C(=O)OCC

Properties

Molecular FormulaC6H10O4
Molecular Weight146.14
Exact Mass146.05791
Log P (ALogP)0.11
TPSA52.60
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.41
NP-likeness-0.05

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassWax monoesters
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassDicarboxylic acids and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (3)

  1. 10.1016/J.CHROMA.2004.03.057
  2. 10.1080/10412905.1994.9698425
  3. 10.1080/10412905.1995.9698507

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.