[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H18F6O5 — CID 89331228

IUPAC[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(C)OC(COC(=O)C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O5/c1-3-23-8(2)26-13(14(16,17)18,15(19,20)21)7-24-12(22)10-6-9-4-5-11(10)25-9/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyPWUNERGLOFETNB-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.14
Rot. Bonds7

About [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 89331228) has the molecular formula C15H18F6O5 and a molecular weight of 392.29 g/mol. Its IUPAC name is [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID89331228
Molecular FormulaC15H18F6O5
Molecular Weight392.29 g/mol
Exact Mass392.11
IUPAC Name[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(C)OC(COC(=O)C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O5/c1-3-23-8(2)26-13(14(16,17)18,15(19,20)21)7-24-12(22)10-6-9-4-5-11(10)25-9/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyPWUNERGLOFETNB-UHFFFAOYSA-N
XLogP3.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 89331228) is [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(C)OC(COC(=O)C1CC2C=CC1O2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PWUNERGLOFETNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O5/c1-3-23-8(2)26-13(14(16,17)18,15(19,20)21)7-24-12(22)10-6-9-4-5-11(10)25-9/h4-5,8-11H,3,6-7H2,1-2H3.
What are the key properties of [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 392.29 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 89331228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).