[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

C69H114O6 — CID 165277821

About [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 165277821) has the molecular formula C69H114O6 and a molecular weight of 1039.66 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 165277821
• Molecular Formula: C69H114O6
• Molecular Weight: 1039.66 g/mol
• Exact Mass: 1038.86
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C69H114O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-38-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-32,42,45,51,54,66H,4-7,10,13-16,19,23-24,28,33-41,43-44,46-50,52-53,55-65H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,30-27-,32-31-,45-42-,54-51-
• InChIKey: PWNFFNYRQUABAI-LLPGGBIHSA-N
• XLogP: 21.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.66
LogP ≤ 5	21.21
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 [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 165277821) is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is PWNFFNYRQUABAI-LLPGGBIHSA-N. The full InChI is InChI=1S/C69H114O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-38-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-32,42,45,51,54,66H,4-7,10,13-16,19,23-24,28,33-41,43-44,46-50,52-53,55-65H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,30-27-,32-31-,45-42-,54-51-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 1039.66 g/mol, XLogP of 21.21, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 165277821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).