ethyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosanoate

• ChemBase ID: 99270
• Molecular Formular: C23H5F41O8
• Molecular Mass: 1188.2155312
• Monoisotopic Mass: 1187.93297414
• SMILES: O(C(C(C(F)(F)F)(F)F)(F)F)C(F)(C(F)(F)OC(F)(C(F)(F)F)C(OC(C(OC(F)(C(F)(F)F)C(F)(F)OC(C(F)(F)F)(F)C(F)(F)OC(C(=O)OCC)(C(F)(F)F)F)(F)F)(F)C(F)(F)F)(F)F)C(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(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)F
• InChI: InChI=1S/C23H5F41O8/c1-2-66-3(65)4(24,11(32,33)34)67-19(55,56)6(27,13(38,39)40)69-21(59,60)8(29,15(44,45)46)71-23(63,64)10(31,17(50,51)52)72-22(61,62)9(30,16(47,48)49)70-20(57,58)7(28,14(41,42)43)68-18(53,54)5(25,26)12(35,36)37/h2H2,1H3
• InChIKey: WJNZMLAESFFIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosanoate
• IUPAC Traditional name: ethyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosanoate
• Synonyms: Ethyl perfluoro-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxaeicosanoate

Database IDs

• CAS Number: 121368-60-3
• PubChem SID: 162085552
• PubChem CID: 45933757

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 16.432367
• LogD (pH = 7.4): 16.432367
• Log P: 16.432367
• Molar Refractivity: 128.7314 cm^3
• Polarizability: 49.9113 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant