4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid

C41H72O17S2 — CID 140815587

About 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid

4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid (PubChem CID 140815587) has the molecular formula C41H72O17S2 and a molecular weight of 901.14 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid
• PubChem CID: 140815587
• Molecular Formula: C41H72O17S2
• Molecular Weight: 901.14 g/mol
• Exact Mass: 900.42
• IUPAC Name: 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCSCC(CSCCOCCOCCOCCOCCOCCOCCOC)C(=O)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C41H72O17S2/c1-45-7-9-47-11-13-49-15-17-51-19-21-53-23-25-55-27-29-57-31-33-59-35-39(40(42)37-3-5-38(6-4-37)41(43)44)36-60-34-32-58-30-28-56-26-24-54-22-20-52-18-16-50-14-12-48-10-8-46-2/h3-6,39H,7-36H2,1-2H3,(H,43,44)
• InChIKey: XJYPPELWNLRFOZ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 183.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 49
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.14
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid?

The IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid (CID 140815587) is 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid.

What is the SMILES notation for 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid?

The canonical SMILES for 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid is COCCOCCOCCOCCOCCOCCOCCSCC(CSCCOCCOCCOCCOCCOCCOCCOC)C(=O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid?

The InChIKey is XJYPPELWNLRFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72O17S2/c1-45-7-9-47-11-13-49-15-17-51-19-21-53-23-25-55-27-29-57-31-33-59-35-39(40(42)37-3-5-38(6-4-37)41(43)44)36-60-34-32-58-30-28-56-26-24-54-22-20-52-18-16-50-14-12-48-10-8-46-2/h3-6,39H,7-36H2,1-2H3,(H,43,44).

What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid?

4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid has a molecular weight of 901.14 g/mol, XLogP of 3.14, 49 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoyl]benzoic acid is sourced from PubChem (CID 140815587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).