methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate

C27H46O3Si3 — CID 10255505

IUPACmethyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate
SMILESCOC(=O)C(C(C)=O)C(CCC#C[Si](C)(C)C)CCC(C#C[Si](C)(C)C)CC#C[Si](C)(C)C
InChIInChI=1S/C27H46O3Si3/c1-23(28)26(27(29)30-2)25(16-12-13-20-31(3,4)5)18-17-24(19-22-33(9,10)11)15-14-21-32(6,7)8/h24-26H,12,15-18H2,1-11H3
InChIKeyACYUUFFWEINXOA-UHFFFAOYSA-N
MW502.92 g/mol
LogP6.19
Rot. Bonds9

About methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate

methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate (PubChem CID 10255505) has the molecular formula C27H46O3Si3 and a molecular weight of 502.92 g/mol. Its IUPAC name is methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate.

Molecular Properties

Compound Namemethyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate
PubChem CID10255505
Molecular FormulaC27H46O3Si3
Molecular Weight502.92 g/mol
Exact Mass502.28
IUPAC Namemethyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate
SMILESCOC(=O)C(C(C)=O)C(CCC#C[Si](C)(C)C)CCC(C#C[Si](C)(C)C)CC#C[Si](C)(C)C
InChIInChI=1S/C27H46O3Si3/c1-23(28)26(27(29)30-2)25(16-12-13-20-31(3,4)5)18-17-24(19-22-33(9,10)11)15-14-21-32(6,7)8/h24-26H,12,15-18H2,1-11H3
InChIKeyACYUUFFWEINXOA-UHFFFAOYSA-N
XLogP6.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate?
The IUPAC name of methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate (CID 10255505) is methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate.
What is the SMILES notation for methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate?
The canonical SMILES for methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate is COC(=O)C(C(C)=O)C(CCC#C[Si](C)(C)C)CCC(C#C[Si](C)(C)C)CC#C[Si](C)(C)C.
What is the InChIKey of methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate?
The InChIKey is ACYUUFFWEINXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3Si3/c1-23(28)26(27(29)30-2)25(16-12-13-20-31(3,4)5)18-17-24(19-22-33(9,10)11)15-14-21-32(6,7)8/h24-26H,12,15-18H2,1-11H3.
What are the key properties of methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate?
methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate has a molecular weight of 502.92 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-9-trimethylsilyl-3-(4-trimethylsilylbut-3-ynyl)-6-(2-trimethylsilylethynyl)non-8-ynoate is sourced from PubChem (CID 10255505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).