methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate

C27H46O3Si — CID 134901302

About methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate

methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate (PubChem CID 134901302) has the molecular formula C27H46O3Si and a molecular weight of 446.75 g/mol. Its IUPAC name is methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate.

Molecular Properties

• Compound Name: methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate
• PubChem CID: 134901302
• Molecular Formula: C27H46O3Si
• Molecular Weight: 446.75 g/mol
• Exact Mass: 446.32
• IUPAC Name: methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate
• SMILES: CCCCC/C=C\C/C=C\CC#C/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H46O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(23-21-24-26(28)29-5)30-31(6,7)27(2,3)4/h12-13,15-16,20,22,25H,8-11,14,17,21,23-24H2,1-7H3/b13-12-,16-15-,22-20+/t25-/m1/s1
• InChIKey: CGHFFKREUYBYDN-QPFLTXFDSA-N
• XLogP: 7.75
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.75
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate?

The IUPAC name of methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate (CID 134901302) is methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate.

What is the SMILES notation for methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate?

The canonical SMILES for methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate is CCCCC/C=C\C/C=C\CC#C/C=C/[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate?

The InChIKey is CGHFFKREUYBYDN-QPFLTXFDSA-N. The full InChI is InChI=1S/C27H46O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(23-21-24-26(28)29-5)30-31(6,7)27(2,3)4/h12-13,15-16,20,22,25H,8-11,14,17,21,23-24H2,1-7H3/b13-12-,16-15-,22-20+/t25-/m1/s1.

What are the key properties of methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate?

methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate has a molecular weight of 446.75 g/mol, XLogP of 7.75, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate is sourced from PubChem (CID 134901302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).