ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(heptafluoropropan-2-yl)oxy]heptanoate

• ChemBase ID: 99268
• Molecular Formular: C12H5F19O3
• Molecular Mass: 558.1359608
• Monoisotopic Mass: 557.9935302
• SMILES: O(C(C(F)(F)F)(C(F)(F)F)F)C(C(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCOC(=O)C(C(C(C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H5F19O3/c1-2-33-3(32)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)12(30,31)34-9(23,10(24,25)26)11(27,28)29/h2H2,1H3
• InChIKey: AKSQGOCADLNWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(heptafluoropropan-2-yl)oxy]heptanoate
• IUPAC Traditional name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(heptafluoropropan-2-yl)oxy]heptanoate
• Synonyms: Ethyl perfluoro-9-methyl-8-oxadecanoate; Ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]heptanoate

Database IDs

• PubChem SID: 162105255
• PubChem CID: 45933755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.301572
• LogD (pH = 7.4): 7.301572
• Log P: 7.301572
• Molar Refractivity: 63.3269 cm^3
• Polarizability: 24.691498 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant