methyl 4-(dimethoxyphosphoryl)butanoate

• ChemBase ID: 74979
• Molecular Formular: C7H15O5P
• Molecular Mass: 210.164761
• Monoisotopic Mass: 210.06571021
• SMILES: P(=O)(OC)(OC)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCP(=O)(OC)OC
• InChI: InChI=1S/C7H15O5P/c1-10-7(8)5-4-6-13(9,11-2)12-3/h4-6H2,1-3H3
• InChIKey: JJHDDMXTDDIZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(dimethoxyphosphoryl)butanoate
• IUPAC Traditional name: methyl 4-(dimethoxyphosphoryl)butanoate
• Synonyms: Dimethyl[3-(methoxycarbonyl)propyl]phosphonate

Database IDs

• MDL Number: MFCD03453066
• PubChem SID: 162039897
• PubChem CID: 2773777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.010573004
• LogD (pH = 7.4): -0.010573004
• Log P: -0.010573004
• Molar Refractivity: 46.5745 cm^3
• Polarizability: 19.229486 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true