About 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid
2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid (PubChem CID 45266792) has the molecular formula C83H164O4
and a molecular weight of 1226.22 g/mol. Its IUPAC name is 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid.
Molecular Properties
| Compound Name | 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid |
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| PubChem CID | 45266792 |
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| Molecular Formula | C83H164O4 |
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| Molecular Weight | 1226.22 g/mol |
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| Exact Mass | 1225.26 |
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| IUPAC Name | 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid |
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| SMILES | CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86) |
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| InChIKey | KZLRXNDCHXPYTL-UHFFFAOYSA-N |
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| XLogP | 29.07 |
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| TPSA | 66.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 77 |
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| Heavy Atoms | 87 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1226.22 |
| LogP ≤ 5 | 29.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid?
The IUPAC name of 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid (CID 45266792) is 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid.
What is the SMILES notation for 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid?
The canonical SMILES for 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid?
The InChIKey is KZLRXNDCHXPYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86).
What are the key properties of 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid?
2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid has a molecular weight of 1226.22 g/mol, XLogP of 29.07, 77 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid is sourced from PubChem (CID 45266792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).