2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate

C19H40O3Si2 — CID 90362172

IUPAC2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate
SMILESCCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si2/c1-10-11-12-13-17(22-24(8,9)19(2,3)4)16-18(20)21-14-15-23(5,6)7/h12-13,17H,10-11,14-16H2,1-9H3/b13-12+/t17-/m1/s1
InChIKeyNGHSLJIZAKRFNR-GZKZCVOOSA-N
MW372.70 g/mol
LogP6.00
Rot. Bonds10

About 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate

2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate (PubChem CID 90362172) has the molecular formula C19H40O3Si2 and a molecular weight of 372.70 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate
PubChem CID90362172
Molecular FormulaC19H40O3Si2
Molecular Weight372.70 g/mol
Exact Mass372.25
IUPAC Name2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate
SMILESCCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si2/c1-10-11-12-13-17(22-24(8,9)19(2,3)4)16-18(20)21-14-15-23(5,6)7/h12-13,17H,10-11,14-16H2,1-9H3/b13-12+/t17-/m1/s1
InChIKeyNGHSLJIZAKRFNR-GZKZCVOOSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.70
LogP ≤ 56.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate?
The IUPAC name of 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate (CID 90362172) is 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate is CCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate?
The InChIKey is NGHSLJIZAKRFNR-GZKZCVOOSA-N. The full InChI is InChI=1S/C19H40O3Si2/c1-10-11-12-13-17(22-24(8,9)19(2,3)4)16-18(20)21-14-15-23(5,6)7/h12-13,17H,10-11,14-16H2,1-9H3/b13-12+/t17-/m1/s1.
What are the key properties of 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate?
2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate has a molecular weight of 372.70 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate is sourced from PubChem (CID 90362172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).