[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate

C73H118O6 — CID 165261465

About [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate (PubChem CID 165261465) has the molecular formula C73H118O6 and a molecular weight of 1091.74 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165261465
• Molecular Formula: C73H118O6
• Molecular Weight: 1091.74 g/mol
• Exact Mass: 1090.89
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C73H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-38-39-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-42-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,28-29,31-32,34,40,42,46-47,49-50,55-56,58-59,70H,4-7,10,13-16,19,22-25,27,30,33,35-39,41,43-45,48,51-54,57,60-69H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-26-,31-29-,34-32-,42-40-,49-46-,50-47-,58-55-,59-56-
• InChIKey: NJDAYEOVHLLCSF-QGZSSWERSA-N
• XLogP: 22.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.74
LogP ≤ 5	22.32
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,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate (CID 165261465) is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate?

The InChIKey is NJDAYEOVHLLCSF-QGZSSWERSA-N. The full InChI is InChI=1S/C73H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-38-39-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-42-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,28-29,31-32,34,40,42,46-47,49-50,55-56,58-59,70H,4-7,10,13-16,19,22-25,27,30,33,35-39,41,43-45,48,51-54,57,60-69H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-26-,31-29-,34-32-,42-40-,49-46-,50-47-,58-55-,59-56-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate?

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1091.74 g/mol, XLogP of 22.32, 57 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,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165261465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).