About [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
[(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate (PubChem CID 155278321) has the molecular formula C43H82N2O6
and a molecular weight of 723.14 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate.
Molecular Properties
| Compound Name | [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate |
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| PubChem CID | 155278321 |
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| Molecular Formula | C43H82N2O6 |
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| Molecular Weight | 723.14 g/mol |
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| Exact Mass | 722.62 |
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| IUPAC Name | [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate |
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| SMILES | CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCNC(=O)COC |
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| InChI | InChI=1S/C43H82N2O6/c1-5-8-11-13-14-21-28-38-50-42(47)32-24-17-15-19-26-35-45(37-29-34-44-41(46)39-49-4)36-27-20-16-18-25-33-43(48)51-40(30-22-10-7-3)31-23-12-9-6-2/h21,28,40H,5-20,22-27,29-39H2,1-4H3,(H,44,46)/b28-21- |
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| InChIKey | BZJSOSSXGUSXTI-HFTWOUSFSA-N |
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| XLogP | 10.65 |
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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 | 39 |
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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 | 723.14 |
| LogP ≤ 5 | 10.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate (CID 155278321) is [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCNC(=O)COC.
What is the InChIKey of [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
The InChIKey is BZJSOSSXGUSXTI-HFTWOUSFSA-N. The full InChI is InChI=1S/C43H82N2O6/c1-5-8-11-13-14-21-28-38-50-42(47)32-24-17-15-19-26-35-45(37-29-34-44-41(46)39-49-4)36-27-20-16-18-25-33-43(48)51-40(30-22-10-7-3)31-23-12-9-6-2/h21,28,40H,5-20,22-27,29-39H2,1-4H3,(H,44,46)/b28-21-.
What are the key properties of [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
[(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate has a molecular weight of 723.14 g/mol, XLogP of 10.65, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[(8-dodecan-6-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate is sourced from PubChem (CID 155278321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).