[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

C71H112O6 — CID 165281026

About [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (PubChem CID 165281026) has the molecular formula C71H112O6 and a molecular weight of 1061.67 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
• PubChem CID: 165281026
• Molecular Formula: C71H112O6
• Molecular Weight: 1061.67 g/mol
• Exact Mass: 1060.85
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C71H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-40-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,42,44-45,47,53,56,68H,4-6,13-15,22-24,31,34-41,43,46,48-52,54-55,57-67H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,45-42-,47-44-,56-53-
• InChIKey: QIZDLIUXQWJEHY-XHRWIPSBSA-N
• XLogP: 21.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.67
LogP ≤ 5	21.32
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (CID 165281026) is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The InChIKey is QIZDLIUXQWJEHY-XHRWIPSBSA-N. The full InChI is InChI=1S/C71H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-40-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,42,44-45,47,53,56,68H,4-6,13-15,22-24,31,34-41,43,46,48-52,54-55,57-67H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,45-42-,47-44-,56-53-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate has a molecular weight of 1061.67 g/mol, XLogP of 21.32, 54 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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate is sourced from PubChem (CID 165281026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).