tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane

C24H30ClIOSi — CID 58139537

About tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane

tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane (PubChem CID 58139537) has the molecular formula C24H30ClIOSi and a molecular weight of 524.95 g/mol. Its IUPAC name is tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane
• PubChem CID: 58139537
• Molecular Formula: C24H30ClIOSi
• Molecular Weight: 524.95 g/mol
• Exact Mass: 524.08
• IUPAC Name: tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane
• SMILES: C/C(Cl)=C\C[C@@H](C/C=C\I)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C24H30ClIOSi/c1-20(25)17-18-21(12-11-19-26)27-28(24(2,3)4,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-11,13-17,19,21H,12,18H2,1-4H3/b19-11-,20-17+/t21-/m1/s1
• InChIKey: RJAUCWGFYZEBMX-KKKSMDSDSA-N
• XLogP: 6.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.95
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane?

The IUPAC name of tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane (CID 58139537) is tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane.

What is the SMILES notation for tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane?

The canonical SMILES for tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane is C/C(Cl)=C\C[C@@H](C/C=C\I)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane?

The InChIKey is RJAUCWGFYZEBMX-KKKSMDSDSA-N. The full InChI is InChI=1S/C24H30ClIOSi/c1-20(25)17-18-21(12-11-19-26)27-28(24(2,3)4,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-11,13-17,19,21H,12,18H2,1-4H3/b19-11-,20-17+/t21-/m1/s1.

What are the key properties of tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane?

tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane has a molecular weight of 524.95 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1Z,4S,6E)-7-chloro-1-iodoocta-1,6-dien-4-yl]oxy-diphenylsilane is sourced from PubChem (CID 58139537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).