tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane

C25H44OSi2 — CID 134939492

About tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane

tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane (PubChem CID 134939492) has the molecular formula C25H44OSi2 and a molecular weight of 416.80 g/mol. Its IUPAC name is tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane
• PubChem CID: 134939492
• Molecular Formula: C25H44OSi2
• Molecular Weight: 416.80 g/mol
• Exact Mass: 416.29
• IUPAC Name: tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane
• SMILES: C[C@@H](/C=C\C=C\C=C\C=C\C#C[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H44OSi2/c1-23(22-26-28(10,11)25(5,6)7)20-18-16-14-12-13-15-17-19-21-27(8,9)24(2,3)4/h12-18,20,23H,22H2,1-11H3/b13-12+,16-14+,17-15+,20-18-/t23-/m0/s1
• InChIKey: BTUHLDHFVAEQPC-FAZUEVGDSA-N
• XLogP: 7.92
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.80
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane (CID 134939492) is tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane is C[C@@H](/C=C\C=C\C=C\C=C\C#C[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane?

The InChIKey is BTUHLDHFVAEQPC-FAZUEVGDSA-N. The full InChI is InChI=1S/C25H44OSi2/c1-23(22-26-28(10,11)25(5,6)7)20-18-16-14-12-13-15-17-19-21-27(8,9)24(2,3)4/h12-18,20,23H,22H2,1-11H3/b13-12+,16-14+,17-15+,20-18-/t23-/m0/s1.

What are the key properties of tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane?

tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane has a molecular weight of 416.80 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S,3Z,5E,7E,9E)-12-[tert-butyl(dimethyl)silyl]-2-methyldodeca-3,5,7,9-tetraen-11-ynoxy]-dimethylsilane is sourced from PubChem (CID 134939492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).