[(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane

C24H36O2SSi — CID 15731112

About [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane

[(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane (PubChem CID 15731112) has the molecular formula C24H36O2SSi and a molecular weight of 416.70 g/mol. Its IUPAC name is [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane.

Molecular Properties

• Compound Name: [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane
• PubChem CID: 15731112
• Molecular Formula: C24H36O2SSi
• Molecular Weight: 416.70 g/mol
• Exact Mass: 416.22
• IUPAC Name: [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane
• SMILES: CC1=C(/C=C/C(C)=C/C([Si](C)(C)C)S(=O)(=O)c2ccccc2)C(C)(C)CCC1
• InChI: InChI=1S/C24H36O2SSi/c1-19(15-16-22-20(2)12-11-17-24(22,3)4)18-23(28(5,6)7)27(25,26)21-13-9-8-10-14-21/h8-10,13-16,18,23H,11-12,17H2,1-7H3/b16-15+,19-18+
• InChIKey: NAOBRXZMACGJGV-QQHFCDNLSA-N
• XLogP: 6.74
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.70
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane?

The IUPAC name of [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane (CID 15731112) is [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane.

What is the SMILES notation for [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane?

The canonical SMILES for [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane is CC1=C(/C=C/C(C)=C/C([Si](C)(C)C)S(=O)(=O)c2ccccc2)C(C)(C)CCC1.

What is the InChIKey of [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane?

The InChIKey is NAOBRXZMACGJGV-QQHFCDNLSA-N. The full InChI is InChI=1S/C24H36O2SSi/c1-19(15-16-22-20(2)12-11-17-24(22,3)4)18-23(28(5,6)7)27(25,26)21-13-9-8-10-14-21/h8-10,13-16,18,23H,11-12,17H2,1-7H3/b16-15+,19-18+.

What are the key properties of [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane?

[(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane has a molecular weight of 416.70 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E)-1-(benzenesulfonyl)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-trimethylsilane is sourced from PubChem (CID 15731112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).