About [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
[3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 15886894) has the molecular formula C43H80N2O6
and a molecular weight of 721.12 g/mol. Its IUPAC name is [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
Molecular Properties
| Compound Name | [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
|---|
| PubChem CID | 15886894 |
|---|
| Molecular Formula | C43H80N2O6 |
|---|
| Molecular Weight | 721.12 g/mol |
|---|
| Exact Mass | 720.60 |
|---|
| IUPAC Name | [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
|---|
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)NCCNC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
|---|
| InChI | InChI=1S/C43H80N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(46)49-38-40(39-50-43(48)45-37-36-44-3)51-42(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,44H,4-17,22-39H2,1-3H3,(H,45,48)/b20-18-,21-19- |
|---|
| InChIKey | DIQUSTLMANEMRL-AUYXYSRISA-N |
|---|
| XLogP | 11.46 |
|---|
| TPSA | 102.96 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 38 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 721.12 |
| LogP ≤ 5 | 11.46 |
| H-Bond Donors ≤ 5 | 2 |
| 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'} |
|---|
Analyze [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate 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 [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 15886894) is [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)NCCNC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is DIQUSTLMANEMRL-AUYXYSRISA-N. The full InChI is InChI=1S/C43H80N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(46)49-38-40(39-50-43(48)45-37-36-44-3)51-42(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,44H,4-17,22-39H2,1-3H3,(H,45,48)/b20-18-,21-19-.
What are the key properties of [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 721.12 g/mol, XLogP of 11.46, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 15886894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).