4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one

C9H14O3Si — CID 164665592

IUPAC4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one
SMILESC[Si](C)(C)C#CC1CCOC(=O)O1
InChIInChI=1S/C9H14O3Si/c1-13(2,3)7-5-8-4-6-11-9(10)12-8/h8H,4,6H2,1-3H3
InChIKeyGBHYOMIFYLQPQI-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.79
Rot. Bonds

About 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one

4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one (PubChem CID 164665592) has the molecular formula C9H14O3Si and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one
PubChem CID164665592
Molecular FormulaC9H14O3Si
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one
SMILESC[Si](C)(C)C#CC1CCOC(=O)O1
InChIInChI=1S/C9H14O3Si/c1-13(2,3)7-5-8-4-6-11-9(10)12-8/h8H,4,6H2,1-3H3
InChIKeyGBHYOMIFYLQPQI-UHFFFAOYSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one?
The IUPAC name of 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one (CID 164665592) is 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one.
What is the SMILES notation for 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one?
The canonical SMILES for 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one is C[Si](C)(C)C#CC1CCOC(=O)O1.
What is the InChIKey of 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one?
The InChIKey is GBHYOMIFYLQPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3Si/c1-13(2,3)7-5-8-4-6-11-9(10)12-8/h8H,4,6H2,1-3H3.
What are the key properties of 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one?
4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-trimethylsilylethynyl)-1,3-dioxan-2-one is sourced from PubChem (CID 164665592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).