ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C11H11F3O3 — CID 69167357

IUPACethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C2C=C(C)C1O2
InChIInChI=1S/C11H11F3O3/c1-3-16-10(15)7-8(11(12,13)14)6-4-5(2)9(7)17-6/h4,6,9H,3H2,1-2H3
InChIKeyWXFLMUPXCVQRKO-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.14
Rot. Bonds2

About ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 69167357) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID69167357
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Nameethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C2C=C(C)C1O2
InChIInChI=1S/C11H11F3O3/c1-3-16-10(15)7-8(11(12,13)14)6-4-5(2)9(7)17-6/h4,6,9H,3H2,1-2H3
InChIKeyWXFLMUPXCVQRKO-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 69167357) is ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=C(C(F)(F)F)C2C=C(C)C1O2.
What is the InChIKey of ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is WXFLMUPXCVQRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-3-16-10(15)7-8(11(12,13)14)6-4-5(2)9(7)17-6/h4,6,9H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 248.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 69167357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).