tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane

C20H34OSi2 — CID 11336947

About tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane

tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane (PubChem CID 11336947) has the molecular formula C20H34OSi2 and a molecular weight of 346.66 g/mol. Its IUPAC name is tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane
• PubChem CID: 11336947
• Molecular Formula: C20H34OSi2
• Molecular Weight: 346.66 g/mol
• Exact Mass: 346.21
• IUPAC Name: tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane
• SMILES: C#CC(=C\[C@@H](C)CO[Si](C)(C)C(C)(C)C)/C=C/C#C[Si](C)(C)C
• InChI: InChI=1S/C20H34OSi2/c1-11-19(14-12-13-15-22(6,7)8)16-18(2)17-21-23(9,10)20(3,4)5/h1,12,14,16,18H,17H2,2-10H3/b14-12+,19-16+/t18-/m1/s1
• InChIKey: NIYGPYPCTPATRM-NLKRLBMYSA-N
• XLogP: 5.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.66
LogP ≤ 5	5.64
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-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane (CID 11336947) is tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane is C#CC(=C\[C@@H](C)CO[Si](C)(C)C(C)(C)C)/C=C/C#C[Si](C)(C)C.

What is the InChIKey of tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane?

The InChIKey is NIYGPYPCTPATRM-NLKRLBMYSA-N. The full InChI is InChI=1S/C20H34OSi2/c1-11-19(14-12-13-15-22(6,7)8)16-18(2)17-21-23(9,10)20(3,4)5/h1,12,14,16,18H,17H2,2-10H3/b14-12+,19-16+/t18-/m1/s1.

What are the key properties of tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane?

tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane has a molecular weight of 346.66 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R,3Z,5E)-4-ethynyl-2-methyl-8-trimethylsilylocta-3,5-dien-7-ynoxy]-dimethylsilane is sourced from PubChem (CID 11336947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).