[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate

C20H38O3Si2 — CID 102384082

IUPAC[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate
SMILESCC(=O)OC/C=C(\C)[C@H](CCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si2/c1-17(14-15-22-18(2)21)19(13-11-12-16-24(6,7)8)23-25(9,10)20(3,4)5/h14,19H,11,13,15H2,1-10H3/b17-14+/t19-/m0/s1
InChIKeyUMIRNIPCNGFKMB-FLXZHSAZSA-N
MW382.69 g/mol
LogP5.55
Rot. Bonds7

About [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate

[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate (PubChem CID 102384082) has the molecular formula C20H38O3Si2 and a molecular weight of 382.69 g/mol. Its IUPAC name is [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate.

Molecular Properties

Compound Name[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate
PubChem CID102384082
Molecular FormulaC20H38O3Si2
Molecular Weight382.69 g/mol
Exact Mass382.24
IUPAC Name[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate
SMILESCC(=O)OC/C=C(\C)[C@H](CCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si2/c1-17(14-15-22-18(2)21)19(13-11-12-16-24(6,7)8)23-25(9,10)20(3,4)5/h14,19H,11,13,15H2,1-10H3/b17-14+/t19-/m0/s1
InChIKeyUMIRNIPCNGFKMB-FLXZHSAZSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate?
The IUPAC name of [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate (CID 102384082) is [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate.
What is the SMILES notation for [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate?
The canonical SMILES for [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate is CC(=O)OC/C=C(\C)[C@H](CCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate?
The InChIKey is UMIRNIPCNGFKMB-FLXZHSAZSA-N. The full InChI is InChI=1S/C20H38O3Si2/c1-17(14-15-22-18(2)21)19(13-11-12-16-24(6,7)8)23-25(9,10)20(3,4)5/h14,19H,11,13,15H2,1-10H3/b17-14+/t19-/m0/s1.
What are the key properties of [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate?
[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate 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 [(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] acetate is sourced from PubChem (CID 102384082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).