About tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane
tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane (PubChem CID 18347534) has the molecular formula C28H44OSi
and a molecular weight of 424.75 g/mol. Its IUPAC name is tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane |
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| PubChem CID | 18347534 |
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| Molecular Formula | C28H44OSi |
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| Molecular Weight | 424.75 g/mol |
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| Exact Mass | 424.32 |
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| IUPAC Name | tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane |
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| SMILES | C=CCOc1c(C(C)(C)C2=CCC(C(C)(C)C)=C2)cc(C)cc1[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C28H44OSi/c1-13-16-29-25-23(17-20(2)18-24(25)30(11,12)27(6,7)8)28(9,10)22-15-14-21(19-22)26(3,4)5/h13,15,17-19H,1,14,16H2,2-12H3 |
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| InChIKey | WGBKKFKGVVUWGE-UHFFFAOYSA-N |
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| XLogP | 7.86 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 424.75 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', '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-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane (CID 18347534) is tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane is C=CCOc1c(C(C)(C)C2=CCC(C(C)(C)C)=C2)cc(C)cc1[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane?
The InChIKey is WGBKKFKGVVUWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44OSi/c1-13-16-29-25-23(17-20(2)18-24(25)30(11,12)27(6,7)8)28(9,10)22-15-14-21(19-22)26(3,4)5/h13,15,17-19H,1,14,16H2,2-12H3.
What are the key properties of tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane?
tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane has a molecular weight of 424.75 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[2-(4-tert-butylcyclopenta-1,4-dien-1-yl)propan-2-yl]-5-methyl-2-prop-2-enoxyphenyl]-dimethylsilane is sourced from PubChem (CID 18347534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).