4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl prop-2-enoate

• ChemBase ID: 100926
• Molecular Formular: C15H9F19O3
• Molecular Mass: 598.1998208
• Monoisotopic Mass: 598.02483033
• SMILES: FC(C(F)(C(F)(F)C(C(C(CC(COC(=O)C=C)O)(F)F)(F)F)(F)F)F)(F)C(C(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: C=CC(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C15H9F19O3/c1-2-6(36)37-4-5(35)3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h2,5,35H,1,3-4H2
• InChIKey: VAHMONSDBBIGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl prop-2-enoate
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl prop-2-enoate
• Synonyms: 3-(Perfluoro-7-methyloct-1yl)-2-hydroxypropyl acrylate; 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undec-1-yl prop-2-enoate; 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undec-1-yl acrylate

Database IDs

• CAS Number: 24407-09-8
• MDL Number: MFCD01319144
• PubChem SID: 162087572
• PubChem CID: 91179

CALCULATED PROPERTIES

• Acid pKa: 14.232143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.850717
• LogD (pH = 7.4): 6.850717
• Log P: 6.850717
• Molar Refractivity: 75.543 cm^3
• Polarizability: 29.210632 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant