tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate

C24H21F27O6 — CID 71619040

About tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate

tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate (PubChem CID 71619040) has the molecular formula C24H21F27O6 and a molecular weight of 918.37 g/mol. Its IUPAC name is tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate
• PubChem CID: 71619040
• Molecular Formula: C24H21F27O6
• Molecular Weight: 918.37 g/mol
• Exact Mass: 918.09
• IUPAC Name: tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H21F27O6/c1-11(2,3)57-10(52)4-5-53-6-12(7-54-13(16(25,26)27,17(28,29)30)18(31,32)33,8-55-14(19(34,35)36,20(37,38)39)21(40,41)42)9-56-15(22(43,44)45,23(46,47)48)24(49,50)51/h4-9H2,1-3H3
• InChIKey: FLVIFNCWEIOWDR-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.37
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate?

The IUPAC name of tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate (CID 71619040) is tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate?

The canonical SMILES for tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate is CC(C)(C)OC(=O)CCOCC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate?

The InChIKey is FLVIFNCWEIOWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F27O6/c1-11(2,3)57-10(52)4-5-53-6-12(7-54-13(16(25,26)27,17(28,29)30)18(31,32)33,8-55-14(19(34,35)36,20(37,38)39)21(40,41)42)9-56-15(22(43,44)45,23(46,47)48)24(49,50)51/h4-9H2,1-3H3.

What are the key properties of tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate?

tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate has a molecular weight of 918.37 g/mol, XLogP of 10.05, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2,2-bis[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]propoxy]propanoate is sourced from PubChem (CID 71619040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).