prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

• ChemBase ID: 100006
• Molecular Formular: C11H5F15O2
• Molecular Mass: 454.132248
• Monoisotopic Mass: 454.0050027
• SMILES: O(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)CC=C
• Canonical SMILES: C=CCOC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H5F15O2/c1-2-3-28-4(27)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2
• InChIKey: DNFFZVPOFBBNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• IUPAC Traditional name: prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• Synonyms: Allyl perfluorooctanoate

Database IDs

• MDL Number: MFCD00080401
• PubChem SID: 162086247
• PubChem CID: 2735870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.989983
• LogD (pH = 7.4): 5.989983
• Log P: 5.989983
• Molar Refractivity: 55.5937 cm^3
• Polarizability: 21.391342 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant