[(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate

C18H34O3Si — CID 10544147

IUPAC[(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate
SMILESCC(=O)OC/C(C)=C/C=C/C[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-15(13-20-17(3)19)11-9-10-12-16(2)14-21-22(7,8)18(4,5)6/h9-11,16H,12-14H2,1-8H3/b10-9+,15-11+/t16-/m1/s1
InChIKeyKTCCBMMPLQBUNO-LVVKZFEFSA-N
MW326.55 g/mol
LogP5.10
Rot. Bonds8

About [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate

[(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate (PubChem CID 10544147) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate
PubChem CID10544147
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name[(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate
SMILESCC(=O)OC/C(C)=C/C=C/C[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-15(13-20-17(3)19)11-9-10-12-16(2)14-21-22(7,8)18(4,5)6/h9-11,16H,12-14H2,1-8H3/b10-9+,15-11+/t16-/m1/s1
InChIKeyKTCCBMMPLQBUNO-LVVKZFEFSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate?
The IUPAC name of [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate (CID 10544147) is [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate is CC(=O)OC/C(C)=C/C=C/C[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate?
The InChIKey is KTCCBMMPLQBUNO-LVVKZFEFSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-15(13-20-17(3)19)11-9-10-12-16(2)14-21-22(7,8)18(4,5)6/h9-11,16H,12-14H2,1-8H3/b10-9+,15-11+/t16-/m1/s1.
What are the key properties of [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate?
[(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate has a molecular weight of 326.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylocta-2,4-dienyl] acetate is sourced from PubChem (CID 10544147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).