ethyl 2,3,3,3-tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[(heptafluoropropan-2-yl)oxy]propoxy}propoxy)propanoate

• ChemBase ID: 98988
• Molecular Formular: C14H5F23O5
• Molecular Mass: 690.1497736
• Monoisotopic Mass: 689.97697232
• SMILES: O(C(C(=O)OCC)(C(F)(F)F)F)C(C(OC(C(OC(C(F)(F)F)(C(F)(F)F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C14H5F23O5/c1-2-39-3(38)4(15,8(19,20)21)40-13(34,35)7(18,12(31,32)33)42-14(36,37)6(17,11(28,29)30)41-5(16,9(22,23)24)10(25,26)27/h2H2,1H3
• InChIKey: XYGOQNSELKBBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3,3,3-tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[(heptafluoropropan-2-yl)oxy]propoxy}propoxy)propanoate
• IUPAC Traditional name: ethyl 2,3,3,3-tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[(heptafluoropropan-2-yl)oxy]propoxy}propoxy)propanoate
• Synonyms: Ethyl perfluoro-2,5,8,10-tetramethyl-3,6,9-trioxaundecanoate

Database IDs

• PubChem SID: 162105209
• PubChem CID: 45075732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.309076
• LogD (pH = 7.4): 9.309076
• Log P: 9.309076
• Molar Refractivity: 78.2591 cm^3
• Polarizability: 30.186792 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant