methyl 4-(acetyloxy)-2,5-dioxocyclohexane-1-carboxylate

• ChemBase ID: 295906
• Molecular Formular: C10H12O6
• Molecular Mass: 228.19868
• Monoisotopic Mass: 228.0633881
• SMILES: CC(=O)OC1CC(=O)C(CC1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(=O)C(CC1=O)OC(=O)C
• InChI: InChI=1S/C10H12O6/c1-5(11)16-9-4-7(12)6(3-8(9)13)10(14)15-2/h6,9H,3-4H2,1-2H3
• InChIKey: LDTXIOLQLXJPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(acetyloxy)-2,5-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 4-(acetyloxy)-2,5-dioxocyclohexane-1-carboxylate
• Synonyms: 1,4-Cyclohexanedione-2,5-dicarboxylic acid dimethyl ester; Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate; Dimethyl 1,4-cyclohexanedione-2,5-dicarboxylate; 琥珀酰琥珀酸二甲酯

Database IDs

• CAS Number: 6289-46-9
• EC Number: 228-528-9
• MDL Number: MFCD00001607
• PubChem SID: 180681437
• PubChem CID: 45925694

CALCULATED PROPERTIES

• Acid pKa: 10.046352
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1488375
• LogD (pH = 7.4): 0.1478782
• Log P: -0.08448358
• Molar Refractivity: 50.4393 cm^3
• Polarizability: 20.316578 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99+%