About [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate
[3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate (PubChem CID 149157353) has the molecular formula C25H54O9Si4
and a molecular weight of 611.04 g/mol. Its IUPAC name is [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate.
Molecular Properties
| Compound Name | [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate |
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| PubChem CID | 149157353 |
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| Molecular Formula | C25H54O9Si4 |
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| Molecular Weight | 611.04 g/mol |
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| Exact Mass | 610.28 |
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| IUPAC Name | [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate |
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| SMILES | C=C(C)C(=O)CCC(=O)OCC(O)COCCOCC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C |
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| InChI | InChI=1S/C25H54O9Si4/c1-21(2)24(27)13-14-25(28)31-19-23(26)18-30-16-15-29-17-22(3)20-38(12,33-36(7,8)9)34-37(10,11)32-35(4,5)6/h22-23,26H,1,13-20H2,2-12H3 |
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| InChIKey | RRCGXMPVTPVGGZ-UHFFFAOYSA-N |
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| XLogP | 4.98 |
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| TPSA | 109.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 611.04 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate?
The IUPAC name of [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate (CID 149157353) is [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate.
What is the SMILES notation for [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate?
The canonical SMILES for [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate is C=C(C)C(=O)CCC(=O)OCC(O)COCCOCC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C.
What is the InChIKey of [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate?
The InChIKey is RRCGXMPVTPVGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54O9Si4/c1-21(2)24(27)13-14-25(28)31-19-23(26)18-30-16-15-29-17-22(3)20-38(12,33-36(7,8)9)34-37(10,11)32-35(4,5)6/h22-23,26H,1,13-20H2,2-12H3.
What are the key properties of [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate?
[3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate has a molecular weight of 611.04 g/mol, XLogP of 4.98, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]-2-methylpropoxy]ethoxy]-2-hydroxypropyl] 5-methyl-4-oxohex-5-enoate is sourced from PubChem (CID 149157353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).