diethyl [4-(diethoxyphosphoryl)butyl]phosphonate

• ChemBase ID: 75006
• Molecular Formular: C12H28O6P2
• Molecular Mass: 330.294642
• Monoisotopic Mass: 330.13611188
• SMILES: P(=O)(OCC)(OCC)CCCCP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(OCC)CCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C12H28O6P2/c1-5-15-19(13,16-6-2)11-9-10-12-20(14,17-7-3)18-8-4/h5-12H2,1-4H3
• InChIKey: RODFSBORIZJBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [4-(diethoxyphosphoryl)butyl]phosphonate
• IUPAC Traditional name: diethyl 4-(diethoxyphosphoryl)butylphosphonate
• Synonyms: Tetraethyl(1,4-butylene)bisphosphonate

Database IDs

• CAS Number: 7203-67-0
• MDL Number: MFCD00015135
• PubChem SID: 162039924
• PubChem CID: 596862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6027772
• LogD (pH = 7.4): 1.6027772
• Log P: 1.6027772
• Molar Refractivity: 79.0682 cm^3
• Polarizability: 32.29932 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true