About [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate
[2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate (PubChem CID 6443607) has the molecular formula C57H104O5S
and a molecular weight of 901.52 g/mol. Its IUPAC name is [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate.
Molecular Properties
| Compound Name | [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate |
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| PubChem CID | 6443607 |
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| Molecular Formula | C57H104O5S |
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| Molecular Weight | 901.52 g/mol |
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| Exact Mass | 900.76 |
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| IUPAC Name | [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)SCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC |
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| InChI | InChI=1S/C57H104O5S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27- |
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| InChIKey | JKZXTYCCPMRKEF-BSCDBXJPSA-N |
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| XLogP | 18.81 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 50 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 901.52 |
| LogP ≤ 5 | 18.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate?
The IUPAC name of [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate (CID 6443607) is [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate.
What is the SMILES notation for [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate?
The canonical SMILES for [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)SCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate?
The InChIKey is JKZXTYCCPMRKEF-BSCDBXJPSA-N. The full InChI is InChI=1S/C57H104O5S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27-.
What are the key properties of [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate?
[2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate has a molecular weight of 901.52 g/mol, XLogP of 18.81, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 6443607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).