About dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate
dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate (PubChem CID 102076884) has the molecular formula C22H38O6Si
and a molecular weight of 426.63 g/mol. Its IUPAC name is dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate.
Molecular Properties
| Compound Name | dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate |
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| PubChem CID | 102076884 |
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| Molecular Formula | C22H38O6Si |
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| Molecular Weight | 426.63 g/mol |
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| Exact Mass | 426.24 |
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| IUPAC Name | dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate |
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| SMILES | C=CCCCC(C/C=C/[C@H](OC(C)=O)[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC |
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| InChI | InChI=1S/C22H38O6Si/c1-10-11-12-15-22(19(24)26-6,20(25)27-7)16-13-14-18(28-17(2)23)29(8,9)21(3,4)5/h10,13-14,18H,1,11-12,15-16H2,2-9H3/b14-13+/t18-/m1/s1 |
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| InChIKey | HSGUIZASCQAJAW-KAUXGEHWSA-N |
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| XLogP | 4.60 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 426.63 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate (CID 102076884) is dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate is C=CCCCC(C/C=C/[C@H](OC(C)=O)[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate?
The InChIKey is HSGUIZASCQAJAW-KAUXGEHWSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-10-11-12-15-22(19(24)26-6,20(25)27-7)16-13-14-18(28-17(2)23)29(8,9)21(3,4)5/h10,13-14,18H,1,11-12,15-16H2,2-9H3/b14-13+/t18-/m1/s1.
What are the key properties of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate?
dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate has a molecular weight of 426.63 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-pent-4-enylpropanedioate is sourced from PubChem (CID 102076884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).