1,1,2,2,3,3,4,4-octafluoro-5-({[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}methoxy)pentane

• ChemBase ID: 95977
• Molecular Formular: C12H10F16O3
• Molecular Mass: 506.1804512
• Monoisotopic Mass: 506.0374457
• SMILES: FC(C(C(F)F)(F)F)(C(F)(F)COCOCOCC(C(C(C(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(COCOCOCC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12H10F16O3/c13-5(14)9(21,22)11(25,26)7(17,18)1-29-3-31-4-30-2-8(19,20)12(27,28)10(23,24)6(15)16/h5-6H,1-4H2
• InChIKey: PPUXLPYUGZRAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4-octafluoro-5-({[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}methoxy)pentane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4-octafluoro-5-({[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}methoxy)pentane
• Synonyms: 1,1,2,2,3,3,4,4-octafluoro-5-({[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]methoxy}methoxy)pentane

Database IDs

• MDL Number: MFCD00662943
• PubChem SID: 162082626
• PubChem CID: 2780752

CALCULATED PROPERTIES

• Acid pKa: 19.488518
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.387328
• LogD (pH = 7.4): 5.387328
• Log P: 5.387328
• Molar Refractivity: 61.8473 cm^3
• Polarizability: 24.74035 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false