ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate

C20H38O3Si2 — CID 102384086

IUPACethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate
SMILESCCOC(=O)/C=C(\C)C(CCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si2/c1-11-22-19(21)16-17(2)18(14-12-13-15-24(6,7)8)23-25(9,10)20(3,4)5/h16,18H,11-12,14H2,1-10H3/b17-16+
InChIKeyXTAXOVFTZMZNTO-WUKNDPDISA-N
MW382.69 g/mol
LogP5.55
Rot. Bonds7

About ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate

ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate (PubChem CID 102384086) has the molecular formula C20H38O3Si2 and a molecular weight of 382.69 g/mol. Its IUPAC name is ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate.

Molecular Properties

Compound Nameethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate
PubChem CID102384086
Molecular FormulaC20H38O3Si2
Molecular Weight382.69 g/mol
Exact Mass382.24
IUPAC Nameethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate
SMILESCCOC(=O)/C=C(\C)C(CCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si2/c1-11-22-19(21)16-17(2)18(14-12-13-15-24(6,7)8)23-25(9,10)20(3,4)5/h16,18H,11-12,14H2,1-10H3/b17-16+
InChIKeyXTAXOVFTZMZNTO-WUKNDPDISA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate?
The IUPAC name of ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate (CID 102384086) is ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate.
What is the SMILES notation for ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate?
The canonical SMILES for ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate is CCOC(=O)/C=C(\C)C(CCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate?
The InChIKey is XTAXOVFTZMZNTO-WUKNDPDISA-N. The full InChI is InChI=1S/C20H38O3Si2/c1-11-22-19(21)16-17(2)18(14-12-13-15-24(6,7)8)23-25(9,10)20(3,4)5/h16,18H,11-12,14H2,1-10H3/b17-16+.
What are the key properties of ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate?
ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate has a molecular weight of 382.69 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynoate is sourced from PubChem (CID 102384086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).