About (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate
(2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate (PubChem CID 91124769) has the molecular formula C35H65NO12
and a molecular weight of 691.90 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate.
Molecular Properties
| Compound Name | (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate |
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| PubChem CID | 91124769 |
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| Molecular Formula | C35H65NO12 |
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| Molecular Weight | 691.90 g/mol |
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| Exact Mass | 691.45 |
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| IUPAC Name | (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate |
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| SMILES | COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O |
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| InChI | InChI=1S/C35H65NO12/c1-40-19-20-42-23-24-44-27-28-46-31-32-47-30-29-45-26-25-43-22-21-41-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-35(39)48-36-33(37)16-17-34(36)38/h16-17,37-38H,2-15,18-32H2,1H3 |
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| InChIKey | CBUCKMXSLQCQMH-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 145.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 38 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 691.90 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate (CID 91124769) is (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate is COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate?
The InChIKey is CBUCKMXSLQCQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65NO12/c1-40-19-20-42-23-24-44-27-28-46-31-32-47-30-29-45-26-25-43-22-21-41-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-35(39)48-36-33(37)16-17-34(36)38/h16-17,37-38H,2-15,18-32H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate?
(2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate has a molecular weight of 691.90 g/mol, XLogP of 5.08, 38 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 16-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexadecanoate is sourced from PubChem (CID 91124769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).