2-(acetyloxy)-5-(3-oxobutanoyl)phenyl acetate

• ChemBase ID: 254057
• Molecular Formular: C14H14O6
• Molecular Mass: 278.25736
• Monoisotopic Mass: 278.07903817
• SMILES: c1(c(OC(=O)C)ccc(C(=O)CC(=O)C)c1)OC(=O)C
• Canonical SMILES: CC(=O)CC(=O)c1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H14O6/c1-8(15)6-12(18)11-4-5-13(19-9(2)16)14(7-11)20-10(3)17/h4-5,7H,6H2,1-3H3
• InChIKey: ZKKMHCVHAFOURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-5-(3-oxobutanoyl)phenyl acetate
• IUPAC Traditional name: 2-(acetyloxy)-5-(3-oxobutanoyl)phenyl acetate
• Synonyms: 4-acetoacetyl-2-(acetyloxy)phenyl acetate

Database IDs

• MDL Number: MFCD09403424
• PubChem SID: 164309967
• PubChem CID: 42941183

CALCULATED PROPERTIES

• Acid pKa: 8.508706
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9668441
• LogD (pH = 7.4): 0.93473047
• Log P: 0.96726924
• Molar Refractivity: 68.6208 cm^3
• Polarizability: 26.771162 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.155

Product Information

• Purity: 95%