3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium

C₁₄H₂₆N₂O₅ — CID 118645403

About 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium

3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium (PubChem CID 118645403) has the molecular formula C₁₄H₂₆N₂O₅ and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium.

Molecular Properties

• Compound Name: 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium
• PubChem CID: 118645403
• Molecular Formula: C₁₄H₂₆N₂O₅
• Molecular Weight: 302.37 g/mol
• Exact Mass: 302.18
• IUPAC Name: 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium
• SMILES: CCOCCOCCC(=O)[O-].COCCn1cc[n+](C)c1
• InChI: InChI=1S/C7H13N2O.C7H14O4/c1-8-3-4-9(7-8)5-6-10-2;1-2-10-5-6-11-4-3-7(8)9/h3-4,7H,5-6H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1
• InChIKey: KCXZECGFWCLRDG-UHFFFAOYSA-M
• XLogP: -0.86
• TPSA: 76.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.37
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium?

The IUPAC name of 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium (CID 118645403) is 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium.

What is the SMILES notation for 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium?

The canonical SMILES for 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium is CCOCCOCCC(=O)[O-].COCCn1cc[n+](C)c1.

What is the InChIKey of 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium?

The InChIKey is KCXZECGFWCLRDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O.C7H14O4/c1-8-3-4-9(7-8)5-6-10-2;1-2-10-5-6-11-4-3-7(8)9/h3-4,7H,5-6H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1.

What are the key properties of 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium?

3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium has a molecular weight of 302.37 g/mol, XLogP of -0.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 118645403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118645403 — identifiers, structure, computed properties (public domain)

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