2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate

C20H40O3Si2 — CID 134982372

About 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate

2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate (PubChem CID 134982372) has the molecular formula C20H40O3Si2 and a molecular weight of 384.71 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate
• PubChem CID: 134982372
• Molecular Formula: C20H40O3Si2
• Molecular Weight: 384.71 g/mol
• Exact Mass: 384.25
• IUPAC Name: 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate
• SMILES: CC(/C=C/C(=O)OCC[Si](C)(C)C)=C\[C@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C20H40O3Si2/c1-17(11-12-19(21)22-13-14-24(6,7)8)15-18(2)16-23-25(9,10)20(3,4)5/h11-12,15,18H,13-14,16H2,1-10H3/b12-11+,17-15+/t18-/m0/s1
• InChIKey: XLQSRDGKQUEBJB-JSRSQCJCSA-N
• XLogP: 6.03
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate?

The IUPAC name of 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate (CID 134982372) is 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate.

What is the SMILES notation for 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate?

The canonical SMILES for 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate is CC(/C=C/C(=O)OCC[Si](C)(C)C)=C\[C@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate?

The InChIKey is XLQSRDGKQUEBJB-JSRSQCJCSA-N. The full InChI is InChI=1S/C20H40O3Si2/c1-17(11-12-19(21)22-13-14-24(6,7)8)15-18(2)16-23-25(9,10)20(3,4)5/h11-12,15,18H,13-14,16H2,1-10H3/b12-11+,17-15+/t18-/m0/s1.

What are the key properties of 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate?

2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate has a molecular weight of 384.71 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate is sourced from PubChem (CID 134982372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).