4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate

C37H40F34O8 — CID 167238629

About 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate

4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 167238629) has the molecular formula C37H40F34O8 and a molecular weight of 1258.65 g/mol. Its IUPAC name is 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate
• PubChem CID: 167238629
• Molecular Formula: C37H40F34O8
• Molecular Weight: 1258.65 g/mol
• Exact Mass: 1258.22
• IUPAC Name: 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate
• SMILES: CC(C)(C)CC(C)(C(=O)OCCCC(C)(OCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C37H40F34O8/c1-18(2,3)16-20(7,19(4,5)6)17(72)73-11-9-10-21(8,74-12-14-76-34(64,65)24(38,39)26(42,43)36(68,69)78-22(28(46,47)48,29(49,50)51)30(52,53)54)75-13-15-77-35(66,67)25(40,41)27(44,45)37(70,71)79-23(31(55,56)57,32(58,59)60)33(61,62)63/h9-16H2,1-8H3
• InChIKey: WABATYFYXLSLAH-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.65
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate?

The IUPAC name of 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 167238629) is 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate.

What is the SMILES notation for 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate?

The canonical SMILES for 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCCC(C)(OCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C)(C)C.

What is the InChIKey of 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate?

The InChIKey is WABATYFYXLSLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F34O8/c1-18(2,3)16-20(7,19(4,5)6)17(72)73-11-9-10-21(8,74-12-14-76-34(64,65)24(38,39)26(42,43)36(68,69)78-22(28(46,47)48,29(49,50)51)30(52,53)54)75-13-15-77-35(66,67)25(40,41)27(44,45)37(70,71)79-23(31(55,56)57,32(58,59)60)33(61,62)63/h9-16H2,1-8H3.

What are the key properties of 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate?

4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 1258.65 g/mol, XLogP of 15.38, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-bis[2-[1,1,2,2,3,3,4,4-octafluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxybutoxy]ethoxy]pentyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 167238629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).