2-trimethylsilylethynyl benzoate

C12H14O2Si — CID 22376413

IUPAC2-trimethylsilylethynyl benzoate
SMILESC[Si](C)(C)C#COC(=O)c1ccccc1
InChIInChI=1S/C12H14O2Si/c1-15(2,3)10-9-14-12(13)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyDUZQHFOPWKBYGA-UHFFFAOYSA-N
MW218.33 g/mol
LogP2.68
Rot. Bonds1

About 2-trimethylsilylethynyl benzoate

2-trimethylsilylethynyl benzoate (PubChem CID 22376413) has the molecular formula C12H14O2Si and a molecular weight of 218.33 g/mol. Its IUPAC name is 2-trimethylsilylethynyl benzoate.

Molecular Properties

Compound Name2-trimethylsilylethynyl benzoate
PubChem CID22376413
Molecular FormulaC12H14O2Si
Molecular Weight218.33 g/mol
Exact Mass218.08
IUPAC Name2-trimethylsilylethynyl benzoate
SMILESC[Si](C)(C)C#COC(=O)c1ccccc1
InChIInChI=1S/C12H14O2Si/c1-15(2,3)10-9-14-12(13)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyDUZQHFOPWKBYGA-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 52.68
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

4-trimethylsilylbut-3-ynyl benzoate
CID 15214161
4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate
CID 20695320
1-phenyl-5-trimethylsilylpenta-2,4-diyn-1-one
CID 15953221
3-aminoprop-1-ynyl benzoate
CID 90271975
4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene
CID 160763613
2-cyclopropylethynyl benzoate
CID 140535940
methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate
CID 165344441
phenyl-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 15849413
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
3-methoxy-1-phenylprop-2-yn-1-one
CID 154279908

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethynyl benzoate?
The IUPAC name of 2-trimethylsilylethynyl benzoate (CID 22376413) is 2-trimethylsilylethynyl benzoate.
What is the SMILES notation for 2-trimethylsilylethynyl benzoate?
The canonical SMILES for 2-trimethylsilylethynyl benzoate is C[Si](C)(C)C#COC(=O)c1ccccc1.
What is the InChIKey of 2-trimethylsilylethynyl benzoate?
The InChIKey is DUZQHFOPWKBYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2Si/c1-15(2,3)10-9-14-12(13)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 2-trimethylsilylethynyl benzoate?
2-trimethylsilylethynyl benzoate has a molecular weight of 218.33 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethynyl benzoate is sourced from PubChem (CID 22376413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).