methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate

C44H56O4Si2 — CID 15462043

About methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate

methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate (PubChem CID 15462043) has the molecular formula C44H56O4Si2 and a molecular weight of 705.10 g/mol. Its IUPAC name is methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate.

Molecular Properties

• Compound Name: methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate
• PubChem CID: 15462043
• Molecular Formula: C44H56O4Si2
• Molecular Weight: 705.10 g/mol
• Exact Mass: 704.37
• IUPAC Name: methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate
• SMILES: COC(=O)CCC[C@@H](/C=C/C=C\CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C44H56O4Si2/c1-43(2,3)49(38-27-15-10-16-28-38,39-29-17-11-18-30-39)47-36-23-9-8-14-25-37(26-24-35-42(45)46-7)48-50(44(4,5)6,40-31-19-12-20-32-40)41-33-21-13-22-34-41/h8-22,25,27-34,37H,23-24,26,35-36H2,1-7H3/b9-8-,25-14+/t37-/m1/s1
• InChIKey: RAPXQYVBPRSNNA-KODZMSRLSA-N
• XLogP: 8.35
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.10
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate?

The IUPAC name of methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate (CID 15462043) is methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate.

What is the SMILES notation for methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate?

The canonical SMILES for methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate is COC(=O)CCC[C@@H](/C=C/C=C\CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate?

The InChIKey is RAPXQYVBPRSNNA-KODZMSRLSA-N. The full InChI is InChI=1S/C44H56O4Si2/c1-43(2,3)49(38-27-15-10-16-28-38,39-29-17-11-18-30-39)47-36-23-9-8-14-25-37(26-24-35-42(45)46-7)48-50(44(4,5)6,40-31-19-12-20-32-40)41-33-21-13-22-34-41/h8-22,25,27-34,37H,23-24,26,35-36H2,1-7H3/b9-8-,25-14+/t37-/m1/s1.

What are the key properties of methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate?

methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate has a molecular weight of 705.10 g/mol, XLogP of 8.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate is sourced from PubChem (CID 15462043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).