[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H25F5O3 — CID 58887023

IUPAC[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OC(OCC2CC3CCC2C3)(C(F)F)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C20H25F5O3/c1-18(9-12-3-5-15(18)8-12)17(26)28-19(16(21)22,20(23,24)25)27-10-14-7-11-2-4-13(14)6-11/h3,5,11-16H,2,4,6-10H2,1H3
InChIKeyFGGVTOOUXLNZPW-UHFFFAOYSA-N
MW408.41 g/mol
LogP5.11
Rot. Bonds6

About [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58887023) has the molecular formula C20H25F5O3 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58887023
Molecular FormulaC20H25F5O3
Molecular Weight408.41 g/mol
Exact Mass408.17
IUPAC Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OC(OCC2CC3CCC2C3)(C(F)F)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C20H25F5O3/c1-18(9-12-3-5-15(18)8-12)17(26)28-19(16(21)22,20(23,24)25)27-10-14-7-11-2-4-13(14)6-11/h3,5,11-16H,2,4,6-10H2,1H3
InChIKeyFGGVTOOUXLNZPW-UHFFFAOYSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58887023) is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OC(OCC2CC3CCC2C3)(C(F)F)C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FGGVTOOUXLNZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5O3/c1-18(9-12-3-5-15(18)8-12)17(26)28-19(16(21)22,20(23,24)25)27-10-14-7-11-2-4-13(14)6-11/h3,5,11-16H,2,4,6-10H2,1H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58887023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).