2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate

C24H52O4Si3 — CID 45275913

About 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate

2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate (PubChem CID 45275913) has the molecular formula C24H52O4Si3 and a molecular weight of 488.93 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate
• PubChem CID: 45275913
• Molecular Formula: C24H52O4Si3
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.32
• IUPAC Name: 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate
• SMILES: CC(C)(C)[Si](C)(C)OCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H52O4Si3/c1-23(2,3)30(10,11)27-17-15-14-16-21(28-31(12,13)24(4,5)6)20-22(25)26-18-19-29(7,8)9/h14,16,21H,15,17-20H2,1-13H3/b16-14+/t21-/m1/s1
• InChIKey: OPHIMWHIRBBEOL-DGWAXEAPSA-N
• XLogP: 7.62
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	7.62
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate?

The IUPAC name of 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate (CID 45275913) is 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate.

What is the SMILES notation for 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate?

The canonical SMILES for 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate is CC(C)(C)[Si](C)(C)OCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate?

The InChIKey is OPHIMWHIRBBEOL-DGWAXEAPSA-N. The full InChI is InChI=1S/C24H52O4Si3/c1-23(2,3)30(10,11)27-17-15-14-16-21(28-31(12,13)24(4,5)6)20-22(25)26-18-19-29(7,8)9/h14,16,21H,15,17-20H2,1-13H3/b16-14+/t21-/m1/s1.

What are the key properties of 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate?

2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate has a molecular weight of 488.93 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (E,3S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]hept-4-enoate is sourced from PubChem (CID 45275913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).