1-{[2-(acetyloxy)-2-oxoacetyl]oxy}ethan-1-one

• ChemBase ID: 125593
• Molecular Formular: C6H6O6
• Molecular Mass: 174.10824
• Monoisotopic Mass: 174.01643791
• SMILES: CC(=O)OC(=O)C(=O)OC(=O)C
• Canonical SMILES: O=C(C(=O)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C6H6O6/c1-3(7)11-5(9)6(10)12-4(2)8/h1-2H3
• InChIKey: XRMBFFGBVGXJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(acetyloxy)-2-oxoacetyl]oxy}ethan-1-one
• IUPAC Traditional name: acetic oxalic anhydride
• Synonyms: Acetic oxalic anhydride

Database IDs

• CAS Number: 19037-85-5
• PubChem SID: 162219943
• PubChem CID: 54484691
• Chemspider ID: 25991421
• Wikipedia Title: Acetic_oxalic_anhydride

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.02456769
• LogD (pH = 7.4): 0.02456769
• Log P: 0.02456769
• Molar Refractivity: 33.3152 cm^3
• Polarizability: 13.81095 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true