sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate

C13H21NaO4Si — CID 23706828

IUPACsodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate
SMILESCCOC(=O)C(CC#C[Si](C)(C)C)=C([O-])OCC.[Na+]
InChIInChI=1S/C13H22O4Si.Na/c1-6-16-12(14)11(13(15)17-7-2)9-8-10-18(3,4)5;/h14H,6-7,9H2,1-5H3;/q;+1/p-1
InChIKeyZRYPCNWIOUARLT-UHFFFAOYSA-M
MW292.38 g/mol
LogP-1.57
Rot. Bonds5

About sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate

sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate (PubChem CID 23706828) has the molecular formula C13H21NaO4Si and a molecular weight of 292.38 g/mol. Its IUPAC name is sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate.

Molecular Properties

Compound Namesodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate
PubChem CID23706828
Molecular FormulaC13H21NaO4Si
Molecular Weight292.38 g/mol
Exact Mass292.11
IUPAC Namesodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate
SMILESCCOC(=O)C(CC#C[Si](C)(C)C)=C([O-])OCC.[Na+]
InChIInChI=1S/C13H22O4Si.Na/c1-6-16-12(14)11(13(15)17-7-2)9-8-10-18(3,4)5;/h14H,6-7,9H2,1-5H3;/q;+1/p-1
InChIKeyZRYPCNWIOUARLT-UHFFFAOYSA-M
XLogP-1.57
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate?
The IUPAC name of sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate (CID 23706828) is sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate.
What is the SMILES notation for sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate?
The canonical SMILES for sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate is CCOC(=O)C(CC#C[Si](C)(C)C)=C([O-])OCC.[Na+].
What is the InChIKey of sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate?
The InChIKey is ZRYPCNWIOUARLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22O4Si.Na/c1-6-16-12(14)11(13(15)17-7-2)9-8-10-18(3,4)5;/h14H,6-7,9H2,1-5H3;/q;+1/p-1.
What are the key properties of sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate?
sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate has a molecular weight of 292.38 g/mol, XLogP of -1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethoxy-2-ethoxycarbonyl-5-trimethylsilylpent-1-en-4-yn-1-olate is sourced from PubChem (CID 23706828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).