About [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate
[9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate (PubChem CID 139033202) has the molecular formula C98H194O4
and a molecular weight of 1436.63 g/mol. Its IUPAC name is [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate.
Molecular Properties
| Compound Name | [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate |
|---|
| PubChem CID | 139033202 |
|---|
| Molecular Formula | C98H194O4 |
|---|
| Molecular Weight | 1436.63 g/mol |
|---|
| Exact Mass | 1435.50 |
|---|
| IUPAC Name | [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate |
|---|
| SMILES | CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC |
|---|
| InChI | InChI=1S/C98H194O4/c1-7-13-19-25-31-35-39-43-45-49-53-57-69-79-89-95(87-77-67-55-51-47-41-37-33-27-21-15-9-3)97(99)101-91-81-71-61-59-65-75-85-93(83-73-63-29-23-17-11-5)94(84-74-64-30-24-18-12-6)86-76-66-60-62-72-82-92-102-98(100)96(88-78-68-56-52-48-42-38-34-28-22-16-10-4)90-80-70-58-54-50-46-44-40-36-32-26-20-14-8-2/h93-96H,7-92H2,1-6H3 |
|---|
| InChIKey | LIYPAOHCFSOTCK-UHFFFAOYSA-N |
|---|
| XLogP | 35.43 |
|---|
| TPSA | 52.60 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 91 |
|---|
| Heavy Atoms | 102 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1436.63 |
| LogP ≤ 5 | 35.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate 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 [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate?
The IUPAC name of [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate (CID 139033202) is [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate.
What is the SMILES notation for [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate?
The canonical SMILES for [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate?
The InChIKey is LIYPAOHCFSOTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H194O4/c1-7-13-19-25-31-35-39-43-45-49-53-57-69-79-89-95(87-77-67-55-51-47-41-37-33-27-21-15-9-3)97(99)101-91-81-71-61-59-65-75-85-93(83-73-63-29-23-17-11-5)94(84-74-64-30-24-18-12-6)86-76-66-60-62-72-82-92-102-98(100)96(88-78-68-56-52-48-42-38-34-28-22-16-10-4)90-80-70-58-54-50-46-44-40-36-32-26-20-14-8-2/h93-96H,7-92H2,1-6H3.
What are the key properties of [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate?
[9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate has a molecular weight of 1436.63 g/mol, XLogP of 35.43, 91 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate is sourced from PubChem (CID 139033202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).