ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate

C13H22O2Si — CID 87998730

IUPACethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate
SMILESCCC/C(C#C[Si](C)(C)C)=C\C(=O)OCC
InChIInChI=1S/C13H22O2Si/c1-6-8-12(9-10-16(3,4)5)11-13(14)15-7-2/h11H,6-8H2,1-5H3/b12-11+
InChIKeyMVCCYXGSUCHESN-VAWYXSNFSA-N
MW238.40 g/mol
LogP3.16
Rot. Bonds4

About ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate

ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate (PubChem CID 87998730) has the molecular formula C13H22O2Si and a molecular weight of 238.40 g/mol. Its IUPAC name is ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate
PubChem CID87998730
Molecular FormulaC13H22O2Si
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Nameethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate
SMILESCCC/C(C#C[Si](C)(C)C)=C\C(=O)OCC
InChIInChI=1S/C13H22O2Si/c1-6-8-12(9-10-16(3,4)5)11-13(14)15-7-2/h11H,6-8H2,1-5H3/b12-11+
InChIKeyMVCCYXGSUCHESN-VAWYXSNFSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.16
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-(2-trimethylsilylethynyl)hex-2-enoate?
The IUPAC name of ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate (CID 87998730) is ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate is CCC/C(C#C[Si](C)(C)C)=C\C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate?
The InChIKey is MVCCYXGSUCHESN-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H22O2Si/c1-6-8-12(9-10-16(3,4)5)11-13(14)15-7-2/h11H,6-8H2,1-5H3/b12-11+.
What are the key properties of ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate?
ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate has a molecular weight of 238.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-trimethylsilylethynyl)hex-2-enoate is sourced from PubChem (CID 87998730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).