[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

C16H20F6O4 — CID 20789754

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O4/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/h4-5,9-11H,6-8H2,1-3H3
InChIKeyWNHLKSGVFXTOHM-UHFFFAOYSA-N
MW390.32 g/mol
LogP4.78
Rot. Bonds4

About [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (PubChem CID 20789754) has the molecular formula C16H20F6O4 and a molecular weight of 390.32 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.

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
PubChem CID20789754
Molecular FormulaC16H20F6O4
Molecular Weight390.32 g/mol
Exact Mass390.13
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O4/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/h4-5,9-11H,6-8H2,1-3H3
InChIKeyWNHLKSGVFXTOHM-UHFFFAOYSA-N
XLogP4.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
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 (CID 20789754) is [2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.
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?
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 is CC(C)(C)OC(=O)OC(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?
The InChIKey is WNHLKSGVFXTOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O4/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/h4-5,9-11H,6-8H2,1-3H3.
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?
[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate has a molecular weight of 390.32 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 20789754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).