4-(dimethoxyphosphoryl)butanoic acid

• ChemBase ID: 74971
• Molecular Formular: C6H13O5P
• Molecular Mass: 196.138181
• Monoisotopic Mass: 196.05006015
• SMILES: P(=O)(OC)(OC)CCCC(=O)O
• Canonical SMILES: COP(=O)(CCCC(=O)O)OC
• InChI: InChI=1S/C6H13O5P/c1-10-12(9,11-2)5-3-4-6(7)8/h3-5H2,1-2H3,(H,7,8)
• InChIKey: PTCXVPXJIMWJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethoxyphosphoryl)butanoic acid
• IUPAC Traditional name: 4-(dimethoxyphosphoryl)butanoic acid
• Synonyms: Dimethyl(3-carboxypropyl)phosphonate

Database IDs

• MDL Number: MFCD03453067
• PubChem SID: 162039889
• PubChem CID: 2773768

CALCULATED PROPERTIES

• Acid pKa: 4.5409646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0972431
• LogD (pH = 7.4): -2.8797154
• Log P: -0.09393943
• Molar Refractivity: 41.8054 cm^3
• Polarizability: 17.191698 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true