tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane

C28H51IO3Si — CID 12000506

About tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane

tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane (PubChem CID 12000506) has the molecular formula C28H51IO3Si and a molecular weight of 590.70 g/mol. Its IUPAC name is tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane
• PubChem CID: 12000506
• Molecular Formula: C28H51IO3Si
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.27
• IUPAC Name: tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane
• SMILES: C/C(=C\CCC(C)(/C=C/I)O[Si](C)(C)C(C)(C)C)CC/C=C(\C)CCCOC1CCCCO1
• InChI: InChI=1S/C28H51IO3Si/c1-24(14-11-15-25(2)17-13-23-31-26-18-9-10-22-30-26)16-12-19-28(6,20-21-29)32-33(7,8)27(3,4)5/h15-16,20-21,26H,9-14,17-19,22-23H2,1-8H3/b21-20+,24-16+,25-15+
• InChIKey: PZXXBSXANNKNJR-HNCDZPSXSA-N
• XLogP: 9.49
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane (CID 12000506) is tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane is C/C(=C\CCC(C)(/C=C/I)O[Si](C)(C)C(C)(C)C)CC/C=C(\C)CCCOC1CCCCO1.

What is the InChIKey of tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane?

The InChIKey is PZXXBSXANNKNJR-HNCDZPSXSA-N. The full InChI is InChI=1S/C28H51IO3Si/c1-24(14-11-15-25(2)17-13-23-31-26-18-9-10-22-30-26)16-12-19-28(6,20-21-29)32-33(7,8)27(3,4)5/h15-16,20-21,26H,9-14,17-19,22-23H2,1-8H3/b21-20+,24-16+,25-15+.

What are the key properties of tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane?

tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane has a molecular weight of 590.70 g/mol, XLogP of 9.49, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1E,6E,10E)-1-iodo-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-1,6,10-trien-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 12000506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).