tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane

C21H41IO2Si — CID 10743343

About tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane

tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane (PubChem CID 10743343) has the molecular formula C21H41IO2Si and a molecular weight of 480.55 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane
• PubChem CID: 10743343
• Molecular Formula: C21H41IO2Si
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.19
• IUPAC Name: tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane
• SMILES: CC[C@@](C)(I)[C@@H](OC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H41IO2Si/c1-11-21(8,22)19(24-25(9,10)20(5,6)7)23-16-15-18(4)14-12-13-17(2)3/h13,15,19H,11-12,14,16H2,1-10H3/b18-15+/t19-,21+/m0/s1
• InChIKey: SQWAZTPTLLCYBX-NRVMGWDTSA-N
• XLogP: 7.65
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane (CID 10743343) is tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane is CC[C@@](C)(I)[C@@H](OC/C=C(\C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane?

The InChIKey is SQWAZTPTLLCYBX-NRVMGWDTSA-N. The full InChI is InChI=1S/C21H41IO2Si/c1-11-21(8,22)19(24-25(9,10)20(5,6)7)23-16-15-18(4)14-12-13-17(2)3/h13,15,19H,11-12,14,16H2,1-10H3/b18-15+/t19-,21+/m0/s1.

What are the key properties of tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane?

tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane has a molecular weight of 480.55 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,2R)-1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-iodo-2-methylbutoxy]-dimethylsilane is sourced from PubChem (CID 10743343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).