methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate

C17H24O2Si — CID 66875322

IUPACmethyl 3-methyl-4-(2-triethylsilylethynyl)benzoate
SMILESCC[Si](C#Cc1ccc(C(=O)OC)cc1C)(CC)CC
InChIInChI=1S/C17H24O2Si/c1-6-20(7-2,8-3)12-11-15-9-10-16(13-14(15)4)17(18)19-5/h9-10,13H,6-8H2,1-5H3
InChIKeySYEMSXCKTOQDLN-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.18
Rot. Bonds4

About methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate

methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate (PubChem CID 66875322) has the molecular formula C17H24O2Si and a molecular weight of 288.46 g/mol. Its IUPAC name is methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(2-triethylsilylethynyl)benzoate
PubChem CID66875322
Molecular FormulaC17H24O2Si
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Namemethyl 3-methyl-4-(2-triethylsilylethynyl)benzoate
SMILESCC[Si](C#Cc1ccc(C(=O)OC)cc1C)(CC)CC
InChIInChI=1S/C17H24O2Si/c1-6-20(7-2,8-3)12-11-15-9-10-16(13-14(15)4)17(18)19-5/h9-10,13H,6-8H2,1-5H3
InChIKeySYEMSXCKTOQDLN-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
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methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate
CID 174648144
methyl 4-butan-2-yl-3-methylbenzoate
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methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate
CID 158383473
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate
CID 154693389

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate?
The IUPAC name of methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate (CID 66875322) is methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate is CC[Si](C#Cc1ccc(C(=O)OC)cc1C)(CC)CC.
What is the InChIKey of methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate?
The InChIKey is SYEMSXCKTOQDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2Si/c1-6-20(7-2,8-3)12-11-15-9-10-16(13-14(15)4)17(18)19-5/h9-10,13H,6-8H2,1-5H3.
What are the key properties of methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate?
methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate has a molecular weight of 288.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate is sourced from PubChem (CID 66875322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).