About tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane
tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane (PubChem CID 57295699) has the molecular formula C33H64O3Si3
and a molecular weight of 593.13 g/mol. Its IUPAC name is tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane |
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| PubChem CID | 57295699 |
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| Molecular Formula | C33H64O3Si3 |
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| Molecular Weight | 593.13 g/mol |
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| Exact Mass | 592.42 |
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| IUPAC Name | tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane |
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| SMILES | CCC#CC1=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](CC)(CC)CC)C1C=CCC(C)(CCCC)O[Si](C)(C)C |
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| InChI | InChI=1S/C33H64O3Si3/c1-15-20-23-28-29(24-22-26-33(9,25-21-16-2)36-37(10,11)12)31(35-39(17-3,18-4)19-5)27-30(28)34-38(13,14)32(6,7)8/h22,24,29,31H,15-19,21,25-27H2,1-14H3 |
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| InChIKey | CTYZUDWYSWTHKW-UHFFFAOYSA-N |
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| XLogP | 10.83 |
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| TPSA | 27.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.13 |
| LogP ≤ 5 | 10.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane (CID 57295699) is tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane is CCC#CC1=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](CC)(CC)CC)C1C=CCC(C)(CCCC)O[Si](C)(C)C.
What is the InChIKey of tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane?
The InChIKey is CTYZUDWYSWTHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O3Si3/c1-15-20-23-28-29(24-22-26-33(9,25-21-16-2)36-37(10,11)12)31(35-39(17-3,18-4)19-5)27-30(28)34-38(13,14)32(6,7)8/h22,24,29,31H,15-19,21,25-27H2,1-14H3.
What are the key properties of tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane?
tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane has a molecular weight of 593.13 g/mol, XLogP of 10.83, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 57295699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).