diethyl oxirane-2,3-dicarboxylate

C8H12O5 — CID 12567702

IUPACdiethyl oxirane-2,3-dicarboxylate
SMILESCCOC(=O)C1OC1C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3
InChIKeyLDFQMMUIJQDSAB-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds4

About diethyl oxirane-2,3-dicarboxylate

diethyl oxirane-2,3-dicarboxylate (PubChem CID 12567702) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is diethyl oxirane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl oxirane-2,3-dicarboxylate
PubChem CID12567702
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namediethyl oxirane-2,3-dicarboxylate
SMILESCCOC(=O)C1OC1C(=O)OCC
InChIInChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3
InChIKeyLDFQMMUIJQDSAB-UHFFFAOYSA-N
XLogP-0.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl oxirane-2,3-dicarboxylate?
The IUPAC name of diethyl oxirane-2,3-dicarboxylate (CID 12567702) is diethyl oxirane-2,3-dicarboxylate.
What is the SMILES notation for diethyl oxirane-2,3-dicarboxylate?
The canonical SMILES for diethyl oxirane-2,3-dicarboxylate is CCOC(=O)C1OC1C(=O)OCC.
What is the InChIKey of diethyl oxirane-2,3-dicarboxylate?
The InChIKey is LDFQMMUIJQDSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl oxirane-2,3-dicarboxylate?
diethyl oxirane-2,3-dicarboxylate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl oxirane-2,3-dicarboxylate is sourced from PubChem (CID 12567702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).