About [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate
[6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate (PubChem CID 72967965) has the molecular formula C26H46O7Si
and a molecular weight of 498.73 g/mol. Its IUPAC name is [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate.
Molecular Properties
| Compound Name | [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate |
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| PubChem CID | 72967965 |
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| Molecular Formula | C26H46O7Si |
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| Molecular Weight | 498.73 g/mol |
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| Exact Mass | 498.30 |
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| IUPAC Name | [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate |
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| SMILES | CC(CC=CC(=O)OC(C)(C)C)OC(=O)C=CCC(C)OC(=O)CC(C)O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C26H46O7Si/c1-19(15-13-17-23(28)32-25(4,5)6)30-22(27)16-12-14-20(2)31-24(29)18-21(3)33-34(10,11)26(7,8)9/h12-13,16-17,19-21H,14-15,18H2,1-11H3 |
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| InChIKey | OVWCDIHXJBXNBY-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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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 | 12 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.73 |
| LogP ≤ 5 | 5.88 |
| 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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate?
The IUPAC name of [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate (CID 72967965) is [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate.
What is the SMILES notation for [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate?
The canonical SMILES for [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate is CC(CC=CC(=O)OC(C)(C)C)OC(=O)C=CCC(C)OC(=O)CC(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate?
The InChIKey is OVWCDIHXJBXNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O7Si/c1-19(15-13-17-23(28)32-25(4,5)6)30-22(27)16-12-14-20(2)31-24(29)18-21(3)33-34(10,11)26(7,8)9/h12-13,16-17,19-21H,14-15,18H2,1-11H3.
What are the key properties of [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate?
[6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate has a molecular weight of 498.73 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate is sourced from PubChem (CID 72967965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).