Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate

C₁₅H₁₉IO₅ — CID 175308384

About Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate

Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate (PubChem CID 175308384) has the molecular formula C₁₅H₁₉IO₅ and a molecular weight of 406.22 g/mol. Its IUPAC name is butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate.

Molecular Properties

• Compound Name: Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate
• PubChem CID: 175308384
• Molecular Formula: C₁₅H₁₉IO₅
• Molecular Weight: 406.22 g/mol
• Exact Mass: 406.03
• IUPAC Name: butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate
• SMILES: CCCCOC(=O)c1ccc(OCC(=O)OCC)cc1I
• InChI: InChI=1S/C15H19IO5/c1-3-5-8-20-15(18)12-7-6-11(9-13(12)16)21-10-14(17)19-4-2/h6-7,9H,3-5,8,10H2,1-2H3
• InChIKey: WJMGXVLLABCUKF-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.22
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate?

The IUPAC name of Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate (CID 175308384) is butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate.

What is the SMILES notation for Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate?

The canonical SMILES for Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate is CCCCOC(=O)c1ccc(OCC(=O)OCC)cc1I.

What is the InChIKey of Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate?

The InChIKey is WJMGXVLLABCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO5/c1-3-5-8-20-15(18)12-7-6-11(9-13(12)16)21-10-14(17)19-4-2/h6-7,9H,3-5,8,10H2,1-2H3.

What are the key properties of Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate?

Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate has a molecular weight of 406.22 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate is sourced from PubChem (CID 175308384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175308384 — identifiers, structure, computed properties (public domain)

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