About (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid
(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid (PubChem CID 89159140) has the molecular formula C47H94O5Si
and a molecular weight of 767.35 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid |
|---|
| PubChem CID | 89159140 |
|---|
| Molecular Formula | C47H94O5Si |
|---|
| Molecular Weight | 767.35 g/mol |
|---|
| Exact Mass | 766.69 |
|---|
| IUPAC Name | (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid |
|---|
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C |
|---|
| InChI | InChI=1S/C47H94O5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(44(48)49)43(52-53(8,9)47(5,6)7)40-37-34-31-29-32-35-38-41-51-45(50)46(2,3)4/h42-43H,10-41H2,1-9H3,(H,48,49)/t42-,43-/m1/s1 |
|---|
| InChIKey | XIXQIMVTZZMUER-OCQXTOTRSA-N |
|---|
| XLogP | 15.78 |
|---|
| TPSA | 72.83 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 37 |
|---|
| Heavy Atoms | 53 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 767.35 |
| LogP ≤ 5 | 15.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid 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 (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid?
The IUPAC name of (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid (CID 89159140) is (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid.
What is the SMILES notation for (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid?
The canonical SMILES for (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid?
The InChIKey is XIXQIMVTZZMUER-OCQXTOTRSA-N. The full InChI is InChI=1S/C47H94O5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(44(48)49)43(52-53(8,9)47(5,6)7)40-37-34-31-29-32-35-38-41-51-45(50)46(2,3)4/h42-43H,10-41H2,1-9H3,(H,48,49)/t42-,43-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid?
(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid has a molecular weight of 767.35 g/mol, XLogP of 15.78, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid is sourced from PubChem (CID 89159140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).