About bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate
bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate (PubChem CID 101102682) has the molecular formula C57H112O18
and a molecular weight of 1085.50 g/mol. Its IUPAC name is bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate.
Molecular Properties
| Compound Name | bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate |
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| PubChem CID | 101102682 |
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| Molecular Formula | C57H112O18 |
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| Molecular Weight | 1085.50 g/mol |
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| Exact Mass | 1084.78 |
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| IUPAC Name | bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate |
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| SMILES | CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)OCCOCCOCCOCCOCCOCCOCCOC)C(=O)OCCOCCOCCOCCOCCOCCOCCOC |
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| InChI | InChI=1S/C57H112O18/c1-5-7-9-11-13-15-17-19-21-23-25-57(26-24-22-20-18-16-14-12-10-8-6-2,55(58)74-53-51-72-49-47-70-45-43-68-41-39-66-37-35-64-33-31-62-29-27-60-3)56(59)75-54-52-73-50-48-71-46-44-69-42-40-67-38-36-65-34-32-63-30-28-61-4/h5-54H2,1-4H3 |
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| InChIKey | HEGASCPHXHTXEG-UHFFFAOYSA-N |
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| XLogP | 9.17 |
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| TPSA | 181.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 66 |
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| Heavy Atoms | 75 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1085.50 |
| LogP ≤ 5 | 9.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate?
The IUPAC name of bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate (CID 101102682) is bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate.
What is the SMILES notation for bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate?
The canonical SMILES for bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate is CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)OCCOCCOCCOCCOCCOCCOCCOC)C(=O)OCCOCCOCCOCCOCCOCCOCCOC.
What is the InChIKey of bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate?
The InChIKey is HEGASCPHXHTXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H112O18/c1-5-7-9-11-13-15-17-19-21-23-25-57(26-24-22-20-18-16-14-12-10-8-6-2,55(58)74-53-51-72-49-47-70-45-43-68-41-39-66-37-35-64-33-31-62-29-27-60-3)56(59)75-54-52-73-50-48-71-46-44-69-42-40-67-38-36-65-34-32-63-30-28-61-4/h5-54H2,1-4H3.
What are the key properties of bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate?
bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate has a molecular weight of 1085.50 g/mol, XLogP of 9.17, 66 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate is sourced from PubChem (CID 101102682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).