About methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate
methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate (PubChem CID 139978076) has the molecular formula C34H56O4SSi2
and a molecular weight of 617.06 g/mol. Its IUPAC name is methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate.
Molecular Properties
| Compound Name | methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate |
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| PubChem CID | 139978076 |
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| Molecular Formula | C34H56O4SSi2 |
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| Molecular Weight | 617.06 g/mol |
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| Exact Mass | 616.34 |
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| IUPAC Name | methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate |
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| SMILES | CC/C(=C\CCC(=O)OC)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1 |
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| InChI | InChI=1S/C34H56O4SSi2/c1-13-28(15-14-16-32(35)36-8)31-22-27(25-39-31)18-17-26-19-20-29(23-37-40(9,10)33(2,3)4)30(21-26)24-38-41(11,12)34(5,6)7/h15,19-22,25H,13-14,16-18,23-24H2,1-12H3/b28-15+ |
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| InChIKey | XVSAOMLVARDUTI-RWPZCVJISA-N |
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| XLogP | 10.32 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 | 617.06 |
| LogP ≤ 5 | 10.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate?
The IUPAC name of methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate (CID 139978076) is methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate.
What is the SMILES notation for methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate?
The canonical SMILES for methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate is CC/C(=C\CCC(=O)OC)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1.
What is the InChIKey of methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate?
The InChIKey is XVSAOMLVARDUTI-RWPZCVJISA-N. The full InChI is InChI=1S/C34H56O4SSi2/c1-13-28(15-14-16-32(35)36-8)31-22-27(25-39-31)18-17-26-19-20-29(23-37-40(9,10)33(2,3)4)30(21-26)24-38-41(11,12)34(5,6)7/h15,19-22,25H,13-14,16-18,23-24H2,1-12H3/b28-15+.
What are the key properties of methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate?
methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate has a molecular weight of 617.06 g/mol, XLogP of 10.32, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoate is sourced from PubChem (CID 139978076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).