5-(dimethoxyphosphoryl)pentanoic acid

• ChemBase ID: 74972
• Molecular Formular: C7H15O5P
• Molecular Mass: 210.164761
• Monoisotopic Mass: 210.06571021
• SMILES: P(=O)(OC)(CCCCC(=O)O)OC
• Canonical SMILES: COP(=O)(CCCCC(=O)O)OC
• InChI: InChI=1S/C7H15O5P/c1-11-13(10,12-2)6-4-3-5-7(8)9/h3-6H2,1-2H3,(H,8,9)
• InChIKey: NCSZKSVBCWBXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethoxyphosphoryl)pentanoic acid
• IUPAC Traditional name: 5-(dimethoxyphosphoryl)pentanoic acid
• Synonyms: Dimethyl(4-carboxybutyl)phosphonate

Database IDs

• MDL Number: MFCD03453069
• PubChem SID: 162039890
• PubChem CID: 2773770

CALCULATED PROPERTIES

• Acid pKa: 4.6185155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6079444
• LogD (pH = 7.4): -2.393294
• Log P: 0.32629976
• Molar Refractivity: 46.4064 cm^3
• Polarizability: 18.998146 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true