tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane

C26H44OSSi — CID 102354642

About tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane

tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane (PubChem CID 102354642) has the molecular formula C26H44OSSi and a molecular weight of 432.79 g/mol. Its IUPAC name is tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane
• PubChem CID: 102354642
• Molecular Formula: C26H44OSSi
• Molecular Weight: 432.79 g/mol
• Exact Mass: 432.29
• IUPAC Name: tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane
• SMILES: C/C=C(\SCCCCCC)[C@@H](C)[C@@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H44OSSi/c1-9-11-12-16-21-28-25(10-2)22(3)24(27-29(7,8)26(4,5)6)20-19-23-17-14-13-15-18-23/h10,13-15,17-20,22,24H,9,11-12,16,21H2,1-8H3/b20-19+,25-10-/t22-,24+/m0/s1
• InChIKey: GUIQXFXYMWDKLL-GLLHFNLSSA-N
• XLogP: 8.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.79
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane (CID 102354642) is tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane is C/C=C(\SCCCCCC)[C@@H](C)[C@@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane?

The InChIKey is GUIQXFXYMWDKLL-GLLHFNLSSA-N. The full InChI is InChI=1S/C26H44OSSi/c1-9-11-12-16-21-28-25(10-2)22(3)24(27-29(7,8)26(4,5)6)20-19-23-17-14-13-15-18-23/h10,13-15,17-20,22,24H,9,11-12,16,21H2,1-8H3/b20-19+,25-10-/t22-,24+/m0/s1.

What are the key properties of tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane?

tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane has a molecular weight of 432.79 g/mol, XLogP of 8.94, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1E,3R,4S,5Z)-5-hexylsulfanyl-4-methyl-1-phenylhepta-1,5-dien-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 102354642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).