2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate

C26H44O5 — CID 88925503

About 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate

2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate (PubChem CID 88925503) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 88925503
• Molecular Formula: C26H44O5
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.32
• IUPAC Name: 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
• SMILES: CCOCCOCCOCCOC(=O)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1
• InChI: InChI=1S/C26H44O5/c1-5-28-16-17-29-18-19-30-20-21-31-26(27)25-14-12-24(13-15-25)11-7-10-23(4)9-6-8-22(2)3/h8,10,12,25H,5-7,9,11,13-21H2,1-4H3/b23-10+
• InChIKey: MQOXZPFLOFAAIO-AUEPDCJTSA-N
• XLogP: 5.80
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.63
LogP ≤ 5	5.80
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate (CID 88925503) is 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate is CCOCCOCCOCCOC(=O)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1.

What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is MQOXZPFLOFAAIO-AUEPDCJTSA-N. The full InChI is InChI=1S/C26H44O5/c1-5-28-16-17-29-18-19-30-20-21-31-26(27)25-14-12-24(13-15-25)11-7-10-23(4)9-6-8-22(2)3/h8,10,12,25H,5-7,9,11,13-21H2,1-4H3/b23-10+.

What are the key properties of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?

2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 436.63 g/mol, XLogP of 5.80, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 88925503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).