diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate

C16H26O4Si — CID 11077794

IUPACdiethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C#C[Si](C)(C)C)C1(C)C
InChIInChI=1S/C16H26O4Si/c1-8-19-13(17)16(14(18)20-9-2)12(15(16,3)4)10-11-21(5,6)7/h12H,8-9H2,1-7H3
InChIKeyUHKUHNXRQCUENP-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.64
Rot. Bonds4

About diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate

diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate (PubChem CID 11077794) has the molecular formula C16H26O4Si and a molecular weight of 310.47 g/mol. Its IUPAC name is diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate
PubChem CID11077794
Molecular FormulaC16H26O4Si
Molecular Weight310.47 g/mol
Exact Mass310.16
IUPAC Namediethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C#C[Si](C)(C)C)C1(C)C
InChIInChI=1S/C16H26O4Si/c1-8-19-13(17)16(14(18)20-9-2)12(15(16,3)4)10-11-21(5,6)7/h12H,8-9H2,1-7H3
InChIKeyUHKUHNXRQCUENP-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate (CID 11077794) is diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C#C[Si](C)(C)C)C1(C)C.
What is the InChIKey of diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is UHKUHNXRQCUENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4Si/c1-8-19-13(17)16(14(18)20-9-2)12(15(16,3)4)10-11-21(5,6)7/h12H,8-9H2,1-7H3.
What are the key properties of diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate?
diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 310.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dimethyl-3-(2-trimethylsilylethynyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11077794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).