lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate

C21H41LiO4Si2 — CID 164685471

IUPAClithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate
SMILESCCOC(=O)/C(=C(\[O-])OCC)C(C)CCC=C(C[Si](C)(C)C)C[Si](C)(C)C.[Li+]
InChIInChI=1S/C21H42O4Si2.Li/c1-10-24-20(22)19(21(23)25-11-2)17(3)13-12-14-18(15-26(4,5)6)16-27(7,8)9;/h14,17,22H,10-13,15-16H2,1-9H3;/q;+1/p-1/b20-19+;
InChIKeyHUENHGQZBXZVCP-RZLHGTIFSA-M
MW420.67 g/mol
LogP2.18
Rot. Bonds12

About lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate

lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate (PubChem CID 164685471) has the molecular formula C21H41LiO4Si2 and a molecular weight of 420.67 g/mol. Its IUPAC name is lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate.

Molecular Properties

Compound Namelithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate
PubChem CID164685471
Molecular FormulaC21H41LiO4Si2
Molecular Weight420.67 g/mol
Exact Mass420.27
IUPAC Namelithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate
SMILESCCOC(=O)/C(=C(\[O-])OCC)C(C)CCC=C(C[Si](C)(C)C)C[Si](C)(C)C.[Li+]
InChIInChI=1S/C21H42O4Si2.Li/c1-10-24-20(22)19(21(23)25-11-2)17(3)13-12-14-18(15-26(4,5)6)16-27(7,8)9;/h14,17,22H,10-13,15-16H2,1-9H3;/q;+1/p-1/b20-19+;
InChIKeyHUENHGQZBXZVCP-RZLHGTIFSA-M
XLogP2.18
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.67
LogP ≤ 52.18
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,3R)-3-methyl-2-oxo-8-trimethylsilyloct-6-enoate
CID 102360606
ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate
CID 10407582
ethyl 6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084596
ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084595
ethyl 2-methyl-5-oxopentanoate
CID 57121376
2-ethoxyprop-2-enyl(trimethyl)silane
CID 13185405
ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate
CID 15656485
potassium 2-ethoxy-2-oxoacetate
CID 23678856
methyl (2Z,6S)-6,7-dimethyl-3-(trimethylsilylmethyl)octa-2,7-dienoate
CID 11265661
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841
ethyl 2-pentan-2-yloct-2-enoate
CID 54443935
sodium 3-ethoxy-3-oxoprop-1-en-2-olate
CID 87313714

Frequently Asked Questions

What is the IUPAC name of lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate?
The IUPAC name of lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate (CID 164685471) is lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate.
What is the SMILES notation for lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate?
The canonical SMILES for lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate is CCOC(=O)/C(=C(\[O-])OCC)C(C)CCC=C(C[Si](C)(C)C)C[Si](C)(C)C.[Li+].
What is the InChIKey of lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate?
The InChIKey is HUENHGQZBXZVCP-RZLHGTIFSA-M. The full InChI is InChI=1S/C21H42O4Si2.Li/c1-10-24-20(22)19(21(23)25-11-2)17(3)13-12-14-18(15-26(4,5)6)16-27(7,8)9;/h14,17,22H,10-13,15-16H2,1-9H3;/q;+1/p-1/b20-19+;.
What are the key properties of lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate?
lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate has a molecular weight of 420.67 g/mol, XLogP of 2.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1E)-1-ethoxy-2-ethoxycarbonyl-3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)octa-1,6-dien-1-olate is sourced from PubChem (CID 164685471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).