methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate

C14H16O3Si — CID 165344441

IUPACmethyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C14H16O3Si/c1-17-14(16)12-7-5-11(6-8-12)13(15)9-10-18(2,3)4/h5-8H,1-4H3
InChIKeyBQTWNQVQAGIVSJ-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.54
Rot. Bonds2

About methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate

methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate (PubChem CID 165344441) has the molecular formula C14H16O3Si and a molecular weight of 260.37 g/mol. Its IUPAC name is methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate
PubChem CID165344441
Molecular FormulaC14H16O3Si
Molecular Weight260.37 g/mol
Exact Mass260.09
IUPAC Namemethyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C14H16O3Si/c1-17-14(16)12-7-5-11(6-8-12)13(15)9-10-18(2,3)4/h5-8H,1-4H3
InChIKeyBQTWNQVQAGIVSJ-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
CID 170307924
CID 170307924
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
methyl 4-(4-aminohept-2-ynoyl)benzoate
CID 155033598
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
CID 131861804
CID 131861804
CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate?
The IUPAC name of methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate (CID 165344441) is methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate.
What is the SMILES notation for methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate?
The canonical SMILES for methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate is COC(=O)c1ccc(C(=O)C#C[Si](C)(C)C)cc1.
What is the InChIKey of methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate?
The InChIKey is BQTWNQVQAGIVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3Si/c1-17-14(16)12-7-5-11(6-8-12)13(15)9-10-18(2,3)4/h5-8H,1-4H3.
What are the key properties of methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate?
methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate has a molecular weight of 260.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate is sourced from PubChem (CID 165344441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).