methyl 2-{[bis(3-methylbutoxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

• ChemBase ID: 95489
• Molecular Formular: C14H26F3O6P
• Molecular Mass: 378.3216106
• Monoisotopic Mass: 378.14190984
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OC)(OCCC(C)C)OCCC(C)C
• Canonical SMILES: COC(=O)C(C(F)(F)F)OP(=O)(OCCC(C)C)OCCC(C)C
• InChI: InChI=1S/C14H26F3O6P/c1-10(2)6-8-21-24(19,22-9-7-11(3)4)23-12(13(18)20-5)14(15,16)17/h10-12H,6-9H2,1-5H3
• InChIKey: IIRNAJFYLMYZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[bis(3-methylbutoxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• IUPAC Traditional name: methyl 2-{[bis(3-methylbutoxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• Synonyms: methyl 2-{[di(isopentyloxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00566153
• PubChem SID: 162082138
• PubChem CID: 617318

CALCULATED PROPERTIES

• Acid pKa: 13.486888
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1265445
• LogD (pH = 7.4): 4.126544
• Log P: 4.1265445
• Molar Refractivity: 80.9923 cm^3
• Polarizability: 32.252747 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true