4-({[(4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one

• ChemBase ID: 108774
• Molecular Formular: C10H14MgO4
• Molecular Mass: 222.52076
• Monoisotopic Mass: 222.07425063
• SMILES: CC(=O)/C=C(\C)/O[Mg]O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Mg]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.Mg/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
• InChIKey: AKTIAGQCYPCKFX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]magnesio}oxy)pent-3-en-2-one
• Synonyms: MAGNESIUM ACETYLACETONATE

Database IDs

• CAS Number: 14024-56-7
• PubChem SID: 162089224
• PubChem CID: 25113476

CALCULATED PROPERTIES

• Acid pKa: 19.380888
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0954
• LogD (pH = 7.4): -0.0954
• Log P: -0.0954
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 22.313936 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208667

MP Biomedicals Rare Chemical collection