Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate

C₁₅H₂₃F₃O₅ — CID 156865306

About Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate

Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 156865306) has the molecular formula C₁₅H₂₃F₃O₅ and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 156865306
• Molecular Formula: C₁₅H₂₃F₃O₅
• Molecular Weight: 340.34 g/mol
• Exact Mass: 340.15
• IUPAC Name: ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: CCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)(F)F)O1
• InChI: InChI=1S/C15H23F3O5/c1-4-7-8-22-11-9-10(20-5-2)12(14(19)21-6-3)13(23-11)15(16,17)18/h10-11H,4-9H2,1-3H3
• InChIKey: PSPQBIFSHGOXGP-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.34
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 156865306) is ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is CCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)(F)F)O1.

What is the InChIKey of Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is PSPQBIFSHGOXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O5/c1-4-7-8-22-11-9-10(20-5-2)12(14(19)21-6-3)13(23-11)15(16,17)18/h10-11H,4-9H2,1-3H3.

What are the key properties of Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?

Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 156865306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156865306 — identifiers, structure, computed properties (public domain)

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