methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate

C21H36O3Si2 — CID 11983945

About methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate

methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate (PubChem CID 11983945) has the molecular formula C21H36O3Si2 and a molecular weight of 392.69 g/mol. Its IUPAC name is methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate.

Molecular Properties

• Compound Name: methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate
• PubChem CID: 11983945
• Molecular Formula: C21H36O3Si2
• Molecular Weight: 392.69 g/mol
• Exact Mass: 392.22
• IUPAC Name: methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate
• SMILES: COC(=O)/C=C\C=C\C[C@@H](/C=C/C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H36O3Si2/c1-21(2,3)26(8,9)24-19(16-13-14-18-25(5,6)7)15-11-10-12-17-20(22)23-4/h10-13,16-17,19H,15H2,1-9H3/b11-10+,16-13+,17-12-/t19-/m0/s1
• InChIKey: DFOZCKZGBZLYCZ-OTEHWYSWSA-N
• XLogP: 5.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.69
LogP ≤ 5	5.49
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate?

The IUPAC name of methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate (CID 11983945) is methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate.

What is the SMILES notation for methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate?

The canonical SMILES for methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate is COC(=O)/C=C\C=C\C[C@@H](/C=C/C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate?

The InChIKey is DFOZCKZGBZLYCZ-OTEHWYSWSA-N. The full InChI is InChI=1S/C21H36O3Si2/c1-21(2,3)26(8,9)24-19(16-13-14-18-25(5,6)7)15-11-10-12-17-20(22)23-4/h10-13,16-17,19H,15H2,1-9H3/b11-10+,16-13+,17-12-/t19-/m0/s1.

What are the key properties of methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate?

methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate has a molecular weight of 392.69 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate is sourced from PubChem (CID 11983945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).