About [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate
[3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate (PubChem CID 6439575) has the molecular formula C59H86O6
and a molecular weight of 891.33 g/mol. Its IUPAC name is [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate.
Molecular Properties
| Compound Name | [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate |
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| PubChem CID | 6439575 |
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| Molecular Formula | C59H86O6 |
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| Molecular Weight | 891.33 g/mol |
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| Exact Mass | 890.64 |
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| IUPAC Name | [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 |
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| InChI | InChI=1S/C59H86O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-55(60)63-47-53(48-64-56(61)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)65-57(62)40-34-35-49-41-42-52-44-43-50-36-33-37-51-45-46-54(49)59(52)58(50)51/h17-20,33,36-37,41-46,53H,3-16,21-32,34-35,38-40,47-48H2,1-2H3/b19-17-,20-18- |
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| InChIKey | IGXQQAHHUHIOSW-CLFAGFIQSA-N |
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| XLogP | 16.98 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 39 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 891.33 |
| LogP ≤ 5 | 16.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Analyze [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate (CID 6439575) is [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate?
The InChIKey is IGXQQAHHUHIOSW-CLFAGFIQSA-N. The full InChI is InChI=1S/C59H86O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-55(60)63-47-53(48-64-56(61)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)65-57(62)40-34-35-49-41-42-52-44-43-50-36-33-37-51-45-46-54(49)59(52)58(50)51/h17-20,33,36-37,41-46,53H,3-16,21-32,34-35,38-40,47-48H2,1-2H3/b19-17-,20-18-.
What are the key properties of [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate?
[3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate has a molecular weight of 891.33 g/mol, XLogP of 16.98, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-octadec-9-enoyl]oxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 6439575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).