2,2-dimethyl-3-[(3-oxobutanoyl)oxy]propyl 3-oxobutanoate

• ChemBase ID: 294106
• Molecular Formular: C13H20O6
• Molecular Mass: 272.2943
• Monoisotopic Mass: 272.12598836
• SMILES: CC(COC(=O)CC(=O)C)(C)COC(=O)CC(=O)C
• Canonical SMILES: O=C(CC(=O)C)OCC(COC(=O)CC(=O)C)(C)C
• InChI: InChI=1S/C13H20O6/c1-9(14)5-11(16)18-7-13(3,4)8-19-12(17)6-10(2)15/h5-8H2,1-4H3
• InChIKey: RASITSWSKYLIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-[(3-oxobutanoyl)oxy]propyl 3-oxobutanoate
• IUPAC Traditional name: 2,2-dimethyl-3-[(3-oxobutanoyl)oxy]propyl 3-oxobutanoate
• Synonyms: 2,2-Dimethylpropane-1,3-diyl bis(3-oxobutanoate)

Database IDs

• CAS Number: 14276-67-6
• PubChem SID: 180679637
• PubChem CID: 13461931

CALCULATED PROPERTIES

• Acid pKa: 9.629959
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6155491
• LogD (pH = 7.4): 1.6130291
• Log P: 1.1489146
• Molar Refractivity: 66.2717 cm^3
• Polarizability: 26.468239 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%