tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate

C24H44O4Si — CID 46855392

About tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate

tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate (PubChem CID 46855392) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate.

Molecular Properties

• Compound Name: tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate
• PubChem CID: 46855392
• Molecular Formula: C24H44O4Si
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.30
• IUPAC Name: tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate
• SMILES: CCCCC/C=C/C=C/C(CC(=O)CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H44O4Si/c1-10-11-12-13-14-15-16-17-21(28-29(8,9)24(5,6)7)18-20(25)19-22(26)27-23(2,3)4/h14-17,21H,10-13,18-19H2,1-9H3/b15-14+,17-16+
• InChIKey: CCNSJCCOSMVNDD-JLXBFWJWSA-N
• XLogP: 6.76
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.70
LogP ≤ 5	6.76
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': 'beta-keto/anhydride', '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 tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate?

The IUPAC name of tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate (CID 46855392) is tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate.

What is the SMILES notation for tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate?

The canonical SMILES for tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate is CCCCC/C=C/C=C/C(CC(=O)CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate?

The InChIKey is CCNSJCCOSMVNDD-JLXBFWJWSA-N. The full InChI is InChI=1S/C24H44O4Si/c1-10-11-12-13-14-15-16-17-21(28-29(8,9)24(5,6)7)18-20(25)19-22(26)27-23(2,3)4/h14-17,21H,10-13,18-19H2,1-9H3/b15-14+,17-16+.

What are the key properties of tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate?

tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate has a molecular weight of 424.70 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxotetradeca-6,8-dienoate is sourced from PubChem (CID 46855392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).