[3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

C57H94O7Si — CID 140863826

About [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

[3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (PubChem CID 140863826) has the molecular formula C57H94O7Si and a molecular weight of 919.46 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.

Molecular Properties

• Compound Name: [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
• PubChem CID: 140863826
• Molecular Formula: C57H94O7Si
• Molecular Weight: 919.46 g/mol
• Exact Mass: 918.68
• IUPAC Name: [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OC(=O)C(CC)OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C57H94O7Si/c1-10-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-60-53(12-3)55(58)62-50-52(51-63-65(8,9)57(5,6)7)64-56(59)54(13-4)61-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-11-2/h14-17,20-23,26-29,32-35,38-41,52-54H,10-13,18-19,24-25,30-31,36-37,42-51H2,1-9H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-
• InChIKey: UNJXKKDEDZESKX-HEGDWURESA-N
• XLogP: 15.90
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.46
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (CID 140863826) is [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.

What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)OCC(CO[Si](C)(C)C(C)(C)C)OC(=O)C(CC)OCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

The InChIKey is UNJXKKDEDZESKX-HEGDWURESA-N. The full InChI is InChI=1S/C57H94O7Si/c1-10-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-60-53(12-3)55(58)62-50-52(51-63-65(8,9)57(5,6)7)64-56(59)54(13-4)61-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-11-2/h14-17,20-23,26-29,32-35,38-41,52-54H,10-13,18-19,24-25,30-31,36-37,42-51H2,1-9H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-.

What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

[3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate has a molecular weight of 919.46 g/mol, XLogP of 15.90, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is sourced from PubChem (CID 140863826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).