2,2-dimethyl-5,5-bis(prop-2-yn-1-yl)-1,3-dioxane-4,6-dione

• ChemBase ID: 81344
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: O1C(=O)C(C(=O)OC1(C)C)(CC#C)CC#C
• Canonical SMILES: C#CCC1(CC#C)C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C12H12O4/c1-5-7-12(8-6-2)9(13)15-11(3,4)16-10(12)14/h1-2H,7-8H2,3-4H3
• InChIKey: HDHKCKPOZJSAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5,5-bis(prop-2-yn-1-yl)-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2,2-dimethyl-5,5-bis(prop-2-yn-1-yl)-1,3-dioxane-4,6-dione
• Synonyms: 2,2-dimethyl-5,5-diprop-2-ynyl-1,3-dioxane-4,6-dione

Database IDs

• CAS Number: 145544-03-2
• MDL Number: MFCD00052910
• PubChem SID: 162068463
• PubChem CID: 2777214

CALCULATED PROPERTIES

• Acid pKa: 18.77999
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6398082
• LogD (pH = 7.4): 1.6398082
• Log P: 1.6398082
• Molar Refractivity: 55.6333 cm^3
• Polarizability: 21.503475 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%