[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

C20H22F12O4 — CID 58743479

IUPAC[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
SMILESCC(C)(C)OC(=O)OC(CCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H22F12O4/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/h4-5,10-12H,6-9H2,1-3H3
InChIKeyGQWVTQBGPVWVES-UHFFFAOYSA-N
MW554.37 g/mol
LogP7.43
Rot. Bonds6

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-(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 (PubChem CID 58743479) has the molecular formula C20H22F12O4 and a molecular weight of 554.37 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.

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
PubChem CID58743479
Molecular FormulaC20H22F12O4
Molecular Weight554.37 g/mol
Exact Mass554.13
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
SMILESCC(C)(C)OC(=O)OC(CCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H22F12O4/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/h4-5,10-12H,6-9H2,1-3H3
InChIKeyGQWVTQBGPVWVES-UHFFFAOYSA-N
XLogP7.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.37
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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?
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 (CID 58743479) 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.
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?
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 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.
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?
The InChIKey is GQWVTQBGPVWVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F12O4/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/h4-5,10-12H,6-9H2,1-3H3.
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-(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 has a molecular weight of 554.37 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58743479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).