About [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
[3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 15886893) has the molecular formula C44H82N2O6
and a molecular weight of 735.15 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
Molecular Properties
| Compound Name | [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
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| PubChem CID | 15886893 |
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| Molecular Formula | C44H82N2O6 |
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| Molecular Weight | 735.15 g/mol |
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| Exact Mass | 734.62 |
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| IUPAC Name | [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)NCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC |
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| InChI | InChI=1S/C44H82N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(47)50-39-41(40-51-44(49)45-37-38-46(3)4)52-43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,45,49)/b21-19-,22-20- |
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| InChIKey | XATNBVGWQULJBX-WRBBJXAJSA-N |
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| XLogP | 11.80 |
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| TPSA | 94.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 38 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 735.15 |
| LogP ≤ 5 | 11.80 |
| H-Bond Donors ≤ 5 | 1 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 15886893) is [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)NCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is XATNBVGWQULJBX-WRBBJXAJSA-N. The full InChI is InChI=1S/C44H82N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(47)50-39-41(40-51-44(49)45-37-38-46(3)4)52-43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,45,49)/b21-19-,22-20-.
What are the key properties of [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 735.15 g/mol, XLogP of 11.80, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 15886893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).