1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,12,14,15,15,17,18,18-docosafluoro-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicos-19-ene

• ChemBase ID: 99141
• Molecular Formular: C20H3F37O5
• Molecular Mass: 1026.1757384
• Monoisotopic Mass: 1025.93896734
• SMILES: O(C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)C(C(OC(C(OC(C(OC(C(F)(F)F)(C(C=C)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: C=CC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F)(F)F
• InChI: InChI=1S/C20H3F37O5/c1-2-3(21,22)5(25,11(33,34)35)58-17(50,51)7(27,13(39,40)41)60-19(54,55)9(29,15(45,46)47)62-20(56,57)8(28,14(42,43)44)61-18(52,53)6(26,12(36,37)38)59-16(48,49)4(23,24)10(30,31)32/h2H,1H2
• InChIKey: IUBNXGBFRLNANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,12,14,15,15,17,18,18-docosafluoro-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicos-19-ene
• IUPAC Traditional name: 1,1,1,2,2,3,3,5,6,6,8,9,9,11,12,12,14,15,15,17,18,18-docosafluoro-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicos-19-ene
• Synonyms: 1H,1H,2H-Perfluoro(4,7,10,13,16-pentamethyl-5,8,11,14,17-pentaoxaeicos-1-ene) 95+%

Database IDs

• PubChem SID: 162105229
• PubChem CID: 45075703

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 15.192523
• LogD (pH = 7.4): 15.192523
• Log P: 15.192523
• Molar Refractivity: 109.9943 cm^3
• Polarizability: 42.273556 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant