methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate

C27H44O3Si — CID 138982537

About methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate

methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate (PubChem CID 138982537) has the molecular formula C27H44O3Si and a molecular weight of 444.73 g/mol. Its IUPAC name is methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate.

Molecular Properties

• Compound Name: methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate
• PubChem CID: 138982537
• Molecular Formula: C27H44O3Si
• Molecular Weight: 444.73 g/mol
• Exact Mass: 444.31
• IUPAC Name: methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate
• SMILES: CC[C@H](/C=C/C#CC/C=C\C/C=C\C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H44O3Si/c1-8-25(30-31(6,7)27(2,3)4)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26(28)29-5/h10-13,16,18,21,23,25H,8-9,14-15,20,22,24H2,1-7H3/b12-10-,13-11-,18-16-,23-21+/t25-/m1/s1
• InChIKey: WSRRSLQILVGZQH-SRNIAJSSSA-N
• XLogP: 7.53
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.73
LogP ≤ 5	7.53
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 (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate?

The IUPAC name of methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate (CID 138982537) is methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate.

What is the SMILES notation for methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate?

The canonical SMILES for methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate is CC[C@H](/C=C/C#CC/C=C\C/C=C\C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate?

The InChIKey is WSRRSLQILVGZQH-SRNIAJSSSA-N. The full InChI is InChI=1S/C27H44O3Si/c1-8-25(30-31(6,7)27(2,3)4)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26(28)29-5/h10-13,16,18,21,23,25H,8-9,14-15,20,22,24H2,1-7H3/b12-10-,13-11-,18-16-,23-21+/t25-/m1/s1.

What are the key properties of methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate?

methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate has a molecular weight of 444.73 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5Z,8Z,11Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,16-tetraen-14-ynoate is sourced from PubChem (CID 138982537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).