1,1-bis(propan-2-yl) 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate

• ChemBase ID: 117152
• Molecular Formular: C14H24O6
• Molecular Mass: 288.33676
• Monoisotopic Mass: 288.15728849
• SMILES: C1(C(=O)OC(C)C)(C(=O)OC(C)C)CC(C1)(CO)CO
• Canonical SMILES: OCC1(CO)CC(C1)(C(=O)OC(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C14H24O6/c1-9(2)19-11(17)14(12(18)20-10(3)4)5-13(6-14,7-15)8-16/h9-10,15-16H,5-8H2,1-4H3
• InChIKey: AICYMJWDJZJQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-bis(propan-2-yl) 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diisopropyl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate
• Synonyms: diisopropyl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate

Database IDs

• PubChem SID: 162107121
• PubChem CID: 71300278

CALCULATED PROPERTIES

• Acid pKa: 14.73396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61280406
• LogD (pH = 7.4): 0.61280406
• Log P: 0.61280406
• Molar Refractivity: 71.3082 cm^3
• Polarizability: 28.65894 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.189

Product Information

• Purity: 95+%