dimethyl (2-hydroxybutan-2-yl)phosphonate

• ChemBase ID: 83636
• Molecular Formular: C6H15O4P
• Molecular Mass: 182.154661
• Monoisotopic Mass: 182.07079559
• SMILES: P(=O)(C(O)(CC)C)(OC)OC
• Canonical SMILES: CCC(P(=O)(OC)OC)(O)C
• InChI: InChI=1S/C6H15O4P/c1-5-6(2,7)11(8,9-3)10-4/h7H,5H2,1-4H3
• InChIKey: UHVOZPKIOQDJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (2-hydroxybutan-2-yl)phosphonate
• IUPAC Traditional name: dimethyl 2-hydroxybutan-2-ylphosphonate
• Synonyms: dimethyl (1-hydroxy-1-methylpropyl)phosphonate

Database IDs

• MDL Number: MFCD00662967
• PubChem SID: 162070753
• PubChem CID: 573522

CALCULATED PROPERTIES

• Acid pKa: 12.309844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7248994
• LogD (pH = 7.4): 0.72489417
• Log P: 0.7248995
• Molar Refractivity: 41.9487 cm^3
• Polarizability: 17.186546 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true