ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate

C18H34O3Si — CID 144993705

IUPACethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate
SMILESC/C=C(/C)[C@@H](C/C=C(\C)C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-10-14(3)16(21-22(8,9)18(5,6)7)13-12-15(4)17(19)20-11-2/h10,12,16H,11,13H2,1-9H3/b14-10-,15-12+/t16-/m1/s1
InChIKeyPOALNJLFLQDFSX-PGKFYGOBSA-N
MW326.55 g/mol
LogP5.24
Rot. Bonds7

About ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate

ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate (PubChem CID 144993705) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate
PubChem CID144993705
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Nameethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate
SMILESC/C=C(/C)[C@@H](C/C=C(\C)C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-10-14(3)16(21-22(8,9)18(5,6)7)13-12-15(4)17(19)20-11-2/h10,12,16H,11,13H2,1-9H3/b14-10-,15-12+/t16-/m1/s1
InChIKeyPOALNJLFLQDFSX-PGKFYGOBSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.24
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate?
The IUPAC name of ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate (CID 144993705) is ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate?
The canonical SMILES for ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate is C/C=C(/C)[C@@H](C/C=C(\C)C(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate?
The InChIKey is POALNJLFLQDFSX-PGKFYGOBSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-10-14(3)16(21-22(8,9)18(5,6)7)13-12-15(4)17(19)20-11-2/h10,12,16H,11,13H2,1-9H3/b14-10-,15-12+/t16-/m1/s1.
What are the key properties of ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate?
ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate has a molecular weight of 326.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R,6Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienoate is sourced from PubChem (CID 144993705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).