ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate

C18H24O2Si — CID 11536748

IUPACethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate
SMILESCCOC(=O)/C(C#C[Si](C)(C)C)=C(\C)c1ccc(C)cc1
InChIInChI=1S/C18H24O2Si/c1-7-20-18(19)17(12-13-21(4,5)6)15(3)16-10-8-14(2)9-11-16/h8-11H,7H2,1-6H3/b17-15+
InChIKeyCFUZYQYBIJBBAY-BMRADRMJSA-N
MW300.47 g/mol
LogP4.21
Rot. Bonds3

About ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate

ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate (PubChem CID 11536748) has the molecular formula C18H24O2Si and a molecular weight of 300.47 g/mol. Its IUPAC name is ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate
PubChem CID11536748
Molecular FormulaC18H24O2Si
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC Nameethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate
SMILESCCOC(=O)/C(C#C[Si](C)(C)C)=C(\C)c1ccc(C)cc1
InChIInChI=1S/C18H24O2Si/c1-7-20-18(19)17(12-13-21(4,5)6)15(3)16-10-8-14(2)9-11-16/h8-11H,7H2,1-6H3/b17-15+
InChIKeyCFUZYQYBIJBBAY-BMRADRMJSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate (CID 11536748) is ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate is CCOC(=O)/C(C#C[Si](C)(C)C)=C(\C)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate?
The InChIKey is CFUZYQYBIJBBAY-BMRADRMJSA-N. The full InChI is InChI=1S/C18H24O2Si/c1-7-20-18(19)17(12-13-21(4,5)6)15(3)16-10-8-14(2)9-11-16/h8-11H,7H2,1-6H3/b17-15+.
What are the key properties of ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate?
ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate has a molecular weight of 300.47 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-methylphenyl)-2-(2-trimethylsilylethynyl)but-2-enoate is sourced from PubChem (CID 11536748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).