About tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane (PubChem CID 135076183) has the molecular formula C24H45IO2Si2
and a molecular weight of 548.70 g/mol. Its IUPAC name is tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane |
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| PubChem CID | 135076183 |
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| Molecular Formula | C24H45IO2Si2 |
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| Molecular Weight | 548.70 g/mol |
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| Exact Mass | 548.20 |
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| IUPAC Name | tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane |
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| SMILES | CC(C)(C)[Si](C)(C)OC/C(I)=C/CCC1(CO[Si](C)(C)C(C)(C)C)C=CCC=C1 |
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| InChI | InChI=1S/C24H45IO2Si2/c1-22(2,3)28(7,8)26-19-21(25)15-14-18-24(16-12-11-13-17-24)20-27-29(9,10)23(4,5)6/h12-13,15-17H,11,14,18-20H2,1-10H3/b21-15- |
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| InChIKey | HHUQIPYHTSSYKA-QNGOZBTKSA-N |
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| XLogP | 8.63 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.70 |
| LogP ≤ 5 | 8.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane (CID 135076183) is tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC/C(I)=C/CCC1(CO[Si](C)(C)C(C)(C)C)C=CCC=C1.
What is the InChIKey of tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
The InChIKey is HHUQIPYHTSSYKA-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H45IO2Si2/c1-22(2,3)28(7,8)26-19-21(25)15-14-18-24(16-12-11-13-17-24)20-27-29(9,10)23(4,5)6/h12-13,15-17H,11,14,18-20H2,1-10H3/b21-15-.
What are the key properties of tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane has a molecular weight of 548.70 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 135076183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).