1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate

• ChemBase ID: 74001
• Molecular Formular: C14H18O6
• Molecular Mass: 282.28912
• Monoisotopic Mass: 282.1103383
• SMILES: O=C1CC2(C(=O)OCC)C(=O)CC1(CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12CCC(C(=O)C1)(CC2=O)C(=O)OCC
• InChI: InChI=1S/C14H18O6/c1-3-19-11(17)13-5-6-14(8-9(13)15,10(16)7-13)12(18)20-4-2/h3-8H2,1-2H3
• InChIKey: ZRMZQKZRZQCGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate
• Synonyms: 1,4-diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate; Diethyl 2,5-dioxobicyclo[2.2.2]octane-1,4-dicarboxylate

Database IDs

• CAS Number: 843-59-4
• MDL Number: MFCD00213759
• PubChem SID: 162038920
• PubChem CID: 300816

CALCULATED PROPERTIES

• Acid pKa: 13.292091
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.432041
• LogD (pH = 7.4): 1.4320405
• Log P: 1.432041
• Molar Refractivity: 67.7074 cm^3
• Polarizability: 26.87828 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 111 - 113°C
• Hydrophobicity(logP): 0.88

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%