About dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate
dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate (PubChem CID 10674627) has the molecular formula C26H41BrO7Si
and a molecular weight of 573.60 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate.
Molecular Properties
| Compound Name | dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate |
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| PubChem CID | 10674627 |
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| Molecular Formula | C26H41BrO7Si |
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| Molecular Weight | 573.60 g/mol |
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| Exact Mass | 572.18 |
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| IUPAC Name | dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate |
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| SMILES | C=CC1(O[Si](C)(C)C(C)(C)C)CC1(C/C=C/CC(C/C=C/CBr)(C(=O)OC)C(=O)OC)C(=O)OC |
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| InChI | InChI=1S/C26H41BrO7Si/c1-10-26(34-35(8,9)23(2,3)4)19-25(26,22(30)33-7)17-12-11-15-24(20(28)31-5,21(29)32-6)16-13-14-18-27/h10-14H,1,15-19H2,2-9H3/b12-11+,14-13+ |
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| InChIKey | NQTOISXOSWMKIT-LDHFCIDVSA-N |
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| XLogP | 5.51 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.60 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate (CID 10674627) is dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate is C=CC1(O[Si](C)(C)C(C)(C)C)CC1(C/C=C/CC(C/C=C/CBr)(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate?
The InChIKey is NQTOISXOSWMKIT-LDHFCIDVSA-N. The full InChI is InChI=1S/C26H41BrO7Si/c1-10-26(34-35(8,9)23(2,3)4)19-25(26,22(30)33-7)17-12-11-15-24(20(28)31-5,21(29)32-6)16-13-14-18-27/h10-14H,1,15-19H2,2-9H3/b12-11+,14-13+.
What are the key properties of dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate has a molecular weight of 573.60 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-bromobut-2-enyl]-2-[(E)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate is sourced from PubChem (CID 10674627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).