About tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane
tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane (PubChem CID 10674515) has the molecular formula C27H55IO2Si
and a molecular weight of 566.73 g/mol. Its IUPAC name is tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane |
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| PubChem CID | 10674515 |
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| Molecular Formula | C27H55IO2Si |
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| Molecular Weight | 566.73 g/mol |
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| Exact Mass | 566.30 |
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| IUPAC Name | tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane |
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| SMILES | C/C=C/C(CCCCCCC)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](I)CCCCCCCC |
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| InChI | InChI=1S/C27H55IO2Si/c1-9-12-14-16-18-20-23-25(28)26(30-31(7,8)27(4,5)6)29-24(21-11-3)22-19-17-15-13-10-2/h11,21,24-26H,9-10,12-20,22-23H2,1-8H3/b21-11+/t24?,25-,26-/m0/s1 |
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| InChIKey | JKODEOJHGJCPPC-LRFJPFHZSA-N |
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| XLogP | 10.21 |
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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 | 19 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.73 |
| LogP ≤ 5 | 10.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane (CID 10674515) is tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane is C/C=C/C(CCCCCCC)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](I)CCCCCCCC.
What is the InChIKey of tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane?
The InChIKey is JKODEOJHGJCPPC-LRFJPFHZSA-N. The full InChI is InChI=1S/C27H55IO2Si/c1-9-12-14-16-18-20-23-25(28)26(30-31(7,8)27(4,5)6)29-24(21-11-3)22-19-17-15-13-10-2/h11,21,24-26H,9-10,12-20,22-23H2,1-8H3/b21-11+/t24?,25-,26-/m0/s1.
What are the key properties of tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane?
tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane has a molecular weight of 566.73 g/mol, XLogP of 10.21, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S)-2-iodo-1-[(E)-undec-2-en-4-yl]oxydecoxy]-dimethylsilane is sourced from PubChem (CID 10674515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).