About methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate
methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate (PubChem CID 131724375) has the molecular formula C33H54O5SSi2
and a molecular weight of 619.03 g/mol. Its IUPAC name is methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate.
Molecular Properties
| Compound Name | methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate |
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| PubChem CID | 131724375 |
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| Molecular Formula | C33H54O5SSi2 |
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| Molecular Weight | 619.03 g/mol |
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| Exact Mass | 618.32 |
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| IUPAC Name | methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate |
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| SMILES | CC/C(=C\CCC(=O)OC)c1ccc(COc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1 |
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| InChI | InChI=1S/C33H54O5SSi2/c1-13-25(15-14-16-31(34)35-8)30-20-19-29(39-30)24-36-28-18-17-26(22-37-40(9,10)32(2,3)4)27(21-28)23-38-41(11,12)33(5,6)7/h15,17-21H,13-14,16,22-24H2,1-12H3/b25-15+ |
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| InChIKey | OIXVHXWWMYFHLL-MFKUBSTISA-N |
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| XLogP | 10.12 |
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| TPSA | 53.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.03 |
| LogP ≤ 5 | 10.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate?
The IUPAC name of methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate (CID 131724375) is methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate.
What is the SMILES notation for methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate?
The canonical SMILES for methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate is CC/C(=C\CCC(=O)OC)c1ccc(COc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1.
What is the InChIKey of methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate?
The InChIKey is OIXVHXWWMYFHLL-MFKUBSTISA-N. The full InChI is InChI=1S/C33H54O5SSi2/c1-13-25(15-14-16-31(34)35-8)30-20-19-29(39-30)24-36-28-18-17-26(22-37-40(9,10)32(2,3)4)27(21-28)23-38-41(11,12)33(5,6)7/h15,17-21H,13-14,16,22-24H2,1-12H3/b25-15+.
What are the key properties of methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate?
methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate has a molecular weight of 619.03 g/mol, XLogP of 10.12, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[5-[[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]thiophen-2-yl]hept-4-enoate is sourced from PubChem (CID 131724375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).