[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate

C77H138O6 — CID 165250868

About [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate (PubChem CID 165250868) has the molecular formula C77H138O6 and a molecular weight of 1159.94 g/mol. Its IUPAC name is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate
• PubChem CID: 165250868
• Molecular Formula: C77H138O6
• Molecular Weight: 1159.94 g/mol
• Exact Mass: 1159.05
• IUPAC Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C77H138O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-41-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,23,26-27,30,32,34,44,47,74H,4-8,10-11,13-17,19-20,22,24-25,28-29,31,33,35-43,45-46,48-73H2,1-3H3/b12-9-,21-18-,26-23-,30-27-,34-32-,47-44-
• InChIKey: LSWQVQXETNTKIS-YAAZWNFWSA-N
• XLogP: 25.23
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.94
LogP ≤ 5	25.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate?

The IUPAC name of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate (CID 165250868) is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate.

What is the SMILES notation for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate?

The canonical SMILES for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate?

The InChIKey is LSWQVQXETNTKIS-YAAZWNFWSA-N. The full InChI is InChI=1S/C77H138O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-41-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,23,26-27,30,32,34,44,47,74H,4-8,10-11,13-17,19-20,22,24-25,28-29,31,33,35-43,45-46,48-73H2,1-3H3/b12-9-,21-18-,26-23-,30-27-,34-32-,47-44-.

What are the key properties of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate?

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate has a molecular weight of 1159.94 g/mol, XLogP of 25.23, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] triacontanoate is sourced from PubChem (CID 165250868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).