2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one

C13H20O4Si — CID 11000066

IUPAC2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(C#C[Si](C)(C)C)C1=O
InChIInChI=1S/C13H20O4Si/c1-6-16-10-11(14)13(15,12(10)17-7-2)8-9-18(3,4)5/h15H,6-7H2,1-5H3
InChIKeyMDFDDXWSIHNWSX-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.47
Rot. Bonds4

About 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one

2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one (PubChem CID 11000066) has the molecular formula C13H20O4Si and a molecular weight of 268.38 g/mol. Its IUPAC name is 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
PubChem CID11000066
Molecular FormulaC13H20O4Si
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(C#C[Si](C)(C)C)C1=O
InChIInChI=1S/C13H20O4Si/c1-6-16-10-11(14)13(15,12(10)17-7-2)8-9-18(3,4)5/h15H,6-7H2,1-5H3
InChIKeyMDFDDXWSIHNWSX-UHFFFAOYSA-N
XLogP1.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one?
The IUPAC name of 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one (CID 11000066) is 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one.
What is the SMILES notation for 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one?
The canonical SMILES for 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one is CCOC1=C(OCC)C(O)(C#C[Si](C)(C)C)C1=O.
What is the InChIKey of 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one?
The InChIKey is MDFDDXWSIHNWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4Si/c1-6-16-10-11(14)13(15,12(10)17-7-2)8-9-18(3,4)5/h15H,6-7H2,1-5H3.
What are the key properties of 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one?
2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one has a molecular weight of 268.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-4-hydroxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one is sourced from PubChem (CID 11000066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).