About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 15341510) has the molecular formula C44H81NO6
and a molecular weight of 720.13 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
Molecular Properties
| Compound Name | [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
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| PubChem CID | 15341510 |
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| Molecular Formula | C44H81NO6 |
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| Molecular Weight | 720.13 g/mol |
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| Exact Mass | 719.61 |
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| IUPAC Name | [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C44H81NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(46)49-38-40(45-43(48)51-44(3,4)5)39-50-42(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3,(H,45,48)/b22-20-,23-21- |
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| InChIKey | LHQKWUHYWYPZRP-YEUCEMRASA-N |
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| XLogP | 13.04 |
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| TPSA | 90.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 35 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 720.13 |
| LogP ≤ 5 | 13.04 |
| H-Bond Donors ≤ 5 | 1 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 15341510) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is LHQKWUHYWYPZRP-YEUCEMRASA-N. The full InChI is InChI=1S/C44H81NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(46)49-38-40(45-43(48)51-44(3,4)5)39-50-42(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3,(H,45,48)/b22-20-,23-21-.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 720.13 g/mol, XLogP of 13.04, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 15341510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).