[5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene

C40H46F24O7 — CID 161049436

About [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene

[5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene (PubChem CID 161049436) has the molecular formula C40H46F24O7 and a molecular weight of 1094.75 g/mol. Its IUPAC name is [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

• Compound Name: [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene
• PubChem CID: 161049436
• Molecular Formula: C40H46F24O7
• Molecular Weight: 1094.75 g/mol
• Exact Mass: 1094.29
• IUPAC Name: [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene
• SMILES: CC(C)(C)OC(=O)OC(CCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.CCOCOC(CC(C)CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H22F12O4.C20H24F12O3/c1-14(2,3)35-13(33)36-16(19(27,28)29,20(30,31)32)7-6-15(17(21,22)23,18(24,25)26)34-12-9-10-4-5-11(12)8-10;1-3-33-10-34-15(17(21,22)23,18(24,25)26)8-11(2)9-16(19(27,28)29,20(30,31)32)35-14-7-12-4-5-13(14)6-12/h4-5,10-12H,6-9H2,1-3H3;4-5,11-14H,3,6-10H2,1-2H3
• InChIKey: UBXYWEPEBLHHRV-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.75
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene?

The IUPAC name of [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene (CID 161049436) is [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene.

What is the SMILES notation for [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene?

The canonical SMILES for [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene is CC(C)(C)OC(=O)OC(CCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.CCOCOC(CC(C)CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene?

The InChIKey is UBXYWEPEBLHHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F12O4.C20H24F12O3/c1-14(2,3)35-13(33)36-16(19(27,28)29,20(30,31)32)7-6-15(17(21,22)23,18(24,25)26)34-12-9-10-4-5-11(12)8-10;1-3-33-10-34-15(17(21,22)23,18(24,25)26)8-11(2)9-16(19(27,28)29,20(30,31)32)35-14-7-12-4-5-13(14)6-12/h4-5,10-12H,6-9H2,1-3H3;4-5,11-14H,3,6-10H2,1-2H3.

What are the key properties of [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene?

[5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene has a molecular weight of 1094.75 g/mol, XLogP of 14.55, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,6,6,6-hexafluoro-2,5-bis(trifluoromethyl)hexan-2-yl] tert-butyl carbonate;5-[6-(ethoxymethoxy)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)heptan-2-yl]oxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 161049436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).