About [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate
[2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate (PubChem CID 6439692) has the molecular formula C69H98O7
and a molecular weight of 1039.54 g/mol. Its IUPAC name is [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate.
Molecular Properties
| Compound Name | [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate |
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| PubChem CID | 6439692 |
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| Molecular Formula | C69H98O7 |
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| Molecular Weight | 1039.54 g/mol |
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| Exact Mass | 1038.73 |
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| IUPAC Name | [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(=O)c1ccc2c3cccc4cccc(c5cccc1c52)c43)OC(=O)CCCCCCC/C=C\CCCCCCCC |
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| InChI | InChI=1S/C69H98O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-49-65(71)74-54-57(76-67(73)51-38-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)55-75-66(72)50-37-33-30-29-31-35-48-64(70)58-52-53-63-61-45-40-43-56-42-39-44-60(68(56)61)62-47-41-46-59(58)69(62)63/h17-20,39-47,52-53,57H,3-16,21-38,48-51,54-55H2,1-2H3/b19-17-,20-18- |
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| InChIKey | KNFQJBAQRJKMFA-CLFAGFIQSA-N |
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| XLogP | 20.11 |
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| TPSA | 95.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 45 |
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| Heavy Atoms | 76 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1039.54 |
| LogP ≤ 5 | 20.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate (CID 6439692) is [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(=O)c1ccc2c3cccc4cccc(c5cccc1c52)c43)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is KNFQJBAQRJKMFA-CLFAGFIQSA-N. The full InChI is InChI=1S/C69H98O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-49-65(71)74-54-57(76-67(73)51-38-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)55-75-66(72)50-37-33-30-29-31-35-48-64(70)58-52-53-63-61-45-40-43-56-42-39-44-60(68(56)61)62-47-41-46-59(58)69(62)63/h17-20,39-47,52-53,57H,3-16,21-38,48-51,54-55H2,1-2H3/b19-17-,20-18-.
What are the key properties of [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate?
[2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1039.54 g/mol, XLogP of 20.11, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-octadec-9-enoyl]oxy-3-(10-oxo-10-perylen-3-yldecanoyl)oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 6439692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).