2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylic acid

• ChemBase ID: 171869
• Molecular Formular: C9H14O6
• Molecular Mass: 218.20386
• Monoisotopic Mass: 218.07903817
• SMILES: C1OC(OCC1(C(=O)O)C(=O)O)C(C)C
• Canonical SMILES: CC(C1OCC(CO1)(C(=O)O)C(=O)O)C
• InChI: InChI=1S/C9H14O6/c1-5(2)6-14-3-9(4-15-6,7(10)11)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: GRDWUAJVJQKXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylic acid
• IUPAC Traditional name: 2-isopropyl-1,3-dioxane-5,5-dicarboxylic acid
• Synonyms: 2-(1-Methylethyl)-1,3-dioxane-5,5-dicarboxylic Acid; 2-Isopropyl-5,5-dicarboxy-1,3-dioxane

Database IDs

• CAS Number: 35113-49-6
• PubChem SID: 164227779
• PubChem CID: 19990182

CALCULATED PROPERTIES

• Acid pKa: 2.4846866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2045197
• LogD (pH = 7.4): -3.9748158
• Log P: 0.7768996
• Molar Refractivity: 47.6831 cm^3
• Polarizability: 19.24134 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - I824420

Intermediate in the preparation of Iobitridol.