tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane

C36H72O2Si2 — CID 11093164

About tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane

tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane (PubChem CID 11093164) has the molecular formula C36H72O2Si2 and a molecular weight of 593.14 g/mol. Its IUPAC name is tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane
• PubChem CID: 11093164
• Molecular Formula: C36H72O2Si2
• Molecular Weight: 593.14 g/mol
• Exact Mass: 592.51
• IUPAC Name: tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane
• SMILES: CCCCCC[C@@H](C)C/C(C)=C/[C@H](C)/C=C(C)/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C36H72O2Si2/c1-18-19-20-21-22-29(2)25-31(4)27-32(5)26-30(3)23-24-33(38-40(16,17)35(9,10)11)36(12,13)28-37-39(14,15)34(6,7)8/h23-24,26-27,29,32-33H,18-22,25,28H2,1-17H3/b24-23+,30-26+,31-27+/t29-,32-,33?/m1/s1
• InChIKey: VNNNFPRZRPYEJF-JXWNABECSA-N
• XLogP: 12.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.14
LogP ≤ 5	12.51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane (CID 11093164) is tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane is CCCCCC[C@@H](C)C/C(C)=C/[C@H](C)/C=C(C)/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane?

The InChIKey is VNNNFPRZRPYEJF-JXWNABECSA-N. The full InChI is InChI=1S/C36H72O2Si2/c1-18-19-20-21-22-29(2)25-31(4)27-32(5)26-30(3)23-24-33(38-40(16,17)35(9,10)11)36(12,13)28-37-39(14,15)34(6,7)8/h23-24,26-27,29,32-33H,18-22,25,28H2,1-17H3/b24-23+,30-26+,31-27+/t29-,32-,33?/m1/s1.

What are the key properties of tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane?

tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane has a molecular weight of 593.14 g/mol, XLogP of 12.51, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(4E,6E,8S,9E,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8,10,12-hexamethyloctadeca-4,6,9-trienoxy]-dimethylsilane is sourced from PubChem (CID 11093164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).