({hydroxy[(6-methylheptyl)oxy]phosphoryl}oxy)[(6-methylheptyl)oxy]phosphinic acid

• ChemBase ID: 110443
• Molecular Formular: C16H36O7P2
• Molecular Mass: 402.400362
• Monoisotopic Mass: 402.19362675
• SMILES: CC(C)CCCCCOP(=O)(O)OP(=O)(O)OCCCCCC(C)C
• Canonical SMILES: CC(CCCCCOP(=O)(OP(=O)(OCCCCCC(C)C)O)O)C
• InChI: InChI=1S/C16H36O7P2/c1-15(2)11-7-5-9-13-21-24(17,18)23-25(19,20)22-14-10-6-8-12-16(3)4/h15-16H,5-14H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: OCBFMRMLYONXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({hydroxy[(6-methylheptyl)oxy]phosphoryl}oxy)[(6-methylheptyl)oxy]phosphinic acid
• IUPAC Traditional name: [hydroxy(6-methylheptyl)oxyphosphoryl]oxy(6-methylheptyl)oxyphosphinic acid
• Synonyms: DIISOOCTYL PYROPHOSPHATE

Database IDs

• PubChem SID: 162106378
• PubChem CID: 534663

CALCULATED PROPERTIES

• Acid pKa: 1.876089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8423759
• LogD (pH = 7.4): 0.45805305
• Log P: 5.2032676
• Molar Refractivity: 98.9398 cm^3
• Polarizability: 39.86224 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215044

MP Biomedicals Rare Chemical collection