ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate

C26H54O4Si2 — CID 10601002

About ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate

ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate (PubChem CID 10601002) has the molecular formula C26H54O4Si2 and a molecular weight of 486.89 g/mol. Its IUPAC name is ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate.

Molecular Properties

• Compound Name: ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate
• PubChem CID: 10601002
• Molecular Formula: C26H54O4Si2
• Molecular Weight: 486.89 g/mol
• Exact Mass: 486.36
• IUPAC Name: ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate
• SMILES: CCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C)C(C)(C)C(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H54O4Si2/c1-14-16-17-18-22(29-32(12,13)25(4,5)6)20-19-21(3)23(30-31(9,10)11)26(7,8)24(27)28-15-2/h19,22-23H,14-18,20H2,1-13H3/b21-19+/t22-,23-/m1/s1
• InChIKey: IDIHAMLQYJTHJT-NEIUCXMYSA-N
• XLogP: 8.10
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.89
LogP ≤ 5	8.10
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 ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate?

The IUPAC name of ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate (CID 10601002) is ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate.

What is the SMILES notation for ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate?

The canonical SMILES for ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate is CCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C)C(C)(C)C(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate?

The InChIKey is IDIHAMLQYJTHJT-NEIUCXMYSA-N. The full InChI is InChI=1S/C26H54O4Si2/c1-14-16-17-18-22(29-32(12,13)25(4,5)6)20-19-21(3)23(30-31(9,10)11)26(7,8)24(27)28-15-2/h19,22-23H,14-18,20H2,1-13H3/b21-19+/t22-,23-/m1/s1.

What are the key properties of ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate?

ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate has a molecular weight of 486.89 g/mol, XLogP of 8.10, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate is sourced from PubChem (CID 10601002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).