5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 171770
• Molecular Formular: C10H14O5
• Molecular Mass: 214.21516
• Monoisotopic Mass: 214.08412355
• SMILES: O1C(=O)C(=C(O)C(C)C)C(=O)OC1(C)C
• Canonical SMILES: CC(C(=C1C(=O)OC(OC1=O)(C)C)O)C
• InChI: InChI=1S/C10H14O5/c1-5(2)7(11)6-8(12)14-10(3,4)15-9(6)13/h5,11H,1-4H3
• InChIKey: NGAIJVQVOJMDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-(1-hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 5-(1-Hydroxy-2-methylpropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione; Isobutyryl Meldrum's Acid

Database IDs

• CAS Number: 84794-38-7
• PubChem SID: 164227680
• PubChem CID: 54706178

CALCULATED PROPERTIES

• Acid pKa: 2.3022346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3676959
• LogD (pH = 7.4): -1.8536528
• Log P: 1.6642389
• Molar Refractivity: 52.4009 cm^3
• Polarizability: 20.43684 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Brown Oil

Safety Information

• Storage Condition: -20°C Freezer