copper(2+) ion bis(2-{2-[(2-methylprop-2-enoyl)oxy]ethyl}-3-oxobutanoate)

• ChemBase ID: 303603
• Molecular Formular: C20H26CuO10
• Molecular Mass: 489.96044
• Monoisotopic Mass: 489.08219453
• SMILES: CC(=C)C(=O)OCCC(C(=O)C)C(=O)[O-].CC(=C)C(=O)OCCC(C(=O)C)C(=O)[O-].[Cu+2]
• Canonical SMILES: O=C(C(=C)C)OCCC(C(=O)C)C(=O)[O-].O=C(C(=C)C)OCCC(C(=O)C)C(=O)[O-].[Cu+2]
• InChI: InChI=1S/2C10H14O5.Cu/c2*1-6(2)10(14)15-5-4-8(7(3)11)9(12)13;/h2*8H,1,4-5H2,2-3H3,(H,12,13);/q;;+2/p-2
• InChIKey: DCZLOXXNFOSOIJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion bis(2-{2-[(2-methylprop-2-enoyl)oxy]ethyl}-3-oxobutanoate)
• IUPAC Traditional name: copper(2+) ion bis(2-{2-[(2-methylprop-2-enoyl)oxy]ethyl}-3-oxobutanoate)
• Synonyms: Copper(II) methacryloyloxyethylacetoacetate; 异丁烯酸乙酰乙酸乙酯铜(II)

Database IDs

• MDL Number: MFCD00156452

CALCULATED PROPERTIES

• Acid pKa: 4.0922856
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.045420155
• LogD (pH = 7.4): -1.7280853
• Log P: 1.3756868
• Molar Refractivity: 62.6365 cm^3
• Polarizability: 20.253677 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A