[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene

C29H36F12O7 — CID 161134784

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(=O)OC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.COCOC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O4.C13H16F6O3/c1-13(2,3)25-12(23)26-14(15(17,18)19,16(20,21)22)8-24-11-7-9-4-5-10(11)6-9;1-20-7-22-11(12(14,15)16,13(17,18)19)6-21-10-5-8-2-3-9(10)4-8/h4-5,9-11H,6-8H2,1-3H3;2-3,8-10H,4-7H2,1H3
InChIKeyUMQNHJHLVZSVOM-UHFFFAOYSA-N
MW724.58 g/mol
LogP8.23
Rot. Bonds10

About [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene

[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene (PubChem CID 161134784) has the molecular formula C29H36F12O7 and a molecular weight of 724.58 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
PubChem CID161134784
Molecular FormulaC29H36F12O7
Molecular Weight724.58 g/mol
Exact Mass724.23
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(=O)OC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.COCOC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O4.C13H16F6O3/c1-13(2,3)25-12(23)26-14(15(17,18)19,16(20,21)22)8-24-11-7-9-4-5-10(11)6-9;1-20-7-22-11(12(14,15)16,13(17,18)19)6-21-10-5-8-2-3-9(10)4-8/h4-5,9-11H,6-8H2,1-3H3;2-3,8-10H,4-7H2,1H3
InChIKeyUMQNHJHLVZSVOM-UHFFFAOYSA-N
XLogP8.23
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.58
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene with MolForge

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Related Compounds

[2-(2-Bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 20789754
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
CID 20789762
[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
CID 58743479
2-(2-Bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;tert-butyl 2-[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 157834022
[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
2-Bicyclo[2.2.1]hept-5-enyl 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyloxy)ethoxy]ethoxy]ethyl carbonate
CID 158053379

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene (CID 161134784) is [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene is CC(C)(C)OC(=O)OC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.COCOC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The InChIKey is UMQNHJHLVZSVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O4.C13H16F6O3/c1-13(2,3)25-12(23)26-14(15(17,18)19,16(20,21)22)8-24-11-7-9-4-5-10(11)6-9;1-20-7-22-11(12(14,15)16,13(17,18)19)6-21-10-5-8-2-3-9(10)4-8/h4-5,9-11H,6-8H2,1-3H3;2-3,8-10H,4-7H2,1H3.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene has a molecular weight of 724.58 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 161134784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).