About [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate (PubChem CID 142431927) has the molecular formula C48H92N2O6
and a molecular weight of 793.27 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate.
Molecular Properties
| Compound Name | [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate |
|---|
| PubChem CID | 142431927 |
|---|
| Molecular Formula | C48H92N2O6 |
|---|
| Molecular Weight | 793.27 g/mol |
|---|
| Exact Mass | 792.70 |
|---|
| IUPAC Name | [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate |
|---|
| SMILES | CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)COC |
|---|
| InChI | InChI=1S/C48H92N2O6/c1-5-8-11-14-17-26-33-43-55-47(52)37-29-22-18-24-31-40-50(42-34-39-49-46(51)44-54-4)41-32-25-19-23-30-38-48(53)56-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h26,33,45H,5-25,27-32,34-44H2,1-4H3,(H,49,51)/b33-26- |
|---|
| InChIKey | HYTYPBNTDLUWCH-MKFPQRGTSA-N |
|---|
| XLogP | 12.61 |
|---|
| TPSA | 94.17 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 44 |
|---|
| Heavy Atoms | 56 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 793.27 |
| LogP ≤ 5 | 12.61 |
| 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'} |
|---|
Analyze [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate (CID 142431927) is [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)COC.
What is the InChIKey of [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
The InChIKey is HYTYPBNTDLUWCH-MKFPQRGTSA-N. The full InChI is InChI=1S/C48H92N2O6/c1-5-8-11-14-17-26-33-43-55-47(52)37-29-22-18-24-31-40-50(42-34-39-49-46(51)44-54-4)41-32-25-19-23-30-38-48(53)56-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h26,33,45H,5-25,27-32,34-44H2,1-4H3,(H,49,51)/b33-26-.
What are the key properties of [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate has a molecular weight of 793.27 g/mol, XLogP of 12.61, 44 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-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate is sourced from PubChem (CID 142431927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).