About [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate
[2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate (PubChem CID 6441327) has the molecular formula C77H144O8
and a molecular weight of 1197.99 g/mol. Its IUPAC name is [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate.
Molecular Properties
| Compound Name | [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate |
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| PubChem CID | 6441327 |
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| Molecular Formula | C77H144O8 |
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| Molecular Weight | 1197.99 g/mol |
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| Exact Mass | 1197.09 |
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| IUPAC Name | [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate |
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| SMILES | CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C77H144O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-34,37-38H,5-32,35-36,39-72H2,1-4H3/b37-33+,38-34+ |
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| InChIKey | JWIGOZQHOZXYPI-YEQLPCBTSA-N |
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| XLogP | 24.74 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 70 |
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| Heavy Atoms | 85 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1197.99 |
| LogP ≤ 5 | 24.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate?
The IUPAC name of [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate (CID 6441327) is [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate.
What is the SMILES notation for [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate?
The canonical SMILES for [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate?
The InChIKey is JWIGOZQHOZXYPI-YEQLPCBTSA-N. The full InChI is InChI=1S/C77H144O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-34,37-38H,5-32,35-36,39-72H2,1-4H3/b37-33+,38-34+.
What are the key properties of [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate?
[2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate has a molecular weight of 1197.99 g/mol, XLogP of 24.74, 70 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecanoyloxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] octadecanoate is sourced from PubChem (CID 6441327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).