[(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane

C22H41BrO2Si2 — CID 11374890

About [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane

[(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane (PubChem CID 11374890) has the molecular formula C22H41BrO2Si2 and a molecular weight of 473.64 g/mol. Its IUPAC name is [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane
• PubChem CID: 11374890
• Molecular Formula: C22H41BrO2Si2
• Molecular Weight: 473.64 g/mol
• Exact Mass: 472.18
• IUPAC Name: [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane
• SMILES: CC(C)=C(/C=C(\C)C[C@H](/C=C/C=C/Br)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C22H41BrO2Si2/c1-18(2)21(25-26(7,8)9)17-19(3)16-20(14-12-13-15-23)24-27(10,11)22(4,5)6/h12-15,17,20H,16H2,1-11H3/b14-12+,15-13+,19-17+/t20-/m0/s1
• InChIKey: WBKWBLNHRVTMCR-FYIZIJHASA-N
• XLogP: 8.32
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane (CID 11374890) is [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane is CC(C)=C(/C=C(\C)C[C@H](/C=C/C=C/Br)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C.

What is the InChIKey of [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane?

The InChIKey is WBKWBLNHRVTMCR-FYIZIJHASA-N. The full InChI is InChI=1S/C22H41BrO2Si2/c1-18(2)21(25-26(7,8)9)17-19(3)16-20(14-12-13-15-23)24-27(10,11)22(4,5)6/h12-15,17,20H,16H2,1-11H3/b14-12+,15-13+,19-17+/t20-/m0/s1.

What are the key properties of [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane?

[(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane has a molecular weight of 473.64 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3E)-1-[(1E,3E)-4-bromobuta-1,3-dienyl]-3,6-dimethyl-5-trimethylsilyloxyhepta-3,5-dienoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11374890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).