ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate

C12H18O3Si — CID 74041262

IUPACethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate
SMILESCCOC(=O)C(=CC#C[Si](C)(C)C)C(C)=O
InChIInChI=1S/C12H18O3Si/c1-6-15-12(14)11(10(2)13)8-7-9-16(3,4)5/h8H,6H2,1-5H3
InChIKeyPNKFJJNGKARDBJ-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.95
Rot. Bonds3

About ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate

ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate (PubChem CID 74041262) has the molecular formula C12H18O3Si and a molecular weight of 238.36 g/mol. Its IUPAC name is ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate
PubChem CID74041262
Molecular FormulaC12H18O3Si
Molecular Weight238.36 g/mol
Exact Mass238.10
IUPAC Nameethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate
SMILESCCOC(=O)C(=CC#C[Si](C)(C)C)C(C)=O
InChIInChI=1S/C12H18O3Si/c1-6-15-12(14)11(10(2)13)8-7-9-16(3,4)5/h8H,6H2,1-5H3
InChIKeyPNKFJJNGKARDBJ-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate?
The IUPAC name of ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate (CID 74041262) is ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate.
What is the SMILES notation for ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate?
The canonical SMILES for ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate is CCOC(=O)C(=CC#C[Si](C)(C)C)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate?
The InChIKey is PNKFJJNGKARDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3Si/c1-6-15-12(14)11(10(2)13)8-7-9-16(3,4)5/h8H,6H2,1-5H3.
What are the key properties of ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate?
ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate has a molecular weight of 238.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-trimethylsilylpent-2-en-4-ynoate is sourced from PubChem (CID 74041262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).