[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate

C77H126O6 — CID 165248340

About [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate

[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate (PubChem CID 165248340) has the molecular formula C77H126O6 and a molecular weight of 1147.85 g/mol. Its IUPAC name is [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate.

Molecular Properties

• Compound Name: [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate
• PubChem CID: 165248340
• Molecular Formula: C77H126O6
• Molecular Weight: 1147.85 g/mol
• Exact Mass: 1146.96
• IUPAC Name: [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C77H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,23-27,30-33,36-37,39-40,43,45,49,52,74H,4-6,8-9,11,13-14,17-18,20,22,28-29,34-35,38,41-42,44,46-48,50-51,53-73H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,26-23-,27-25-,32-30-,33-31-,37-36-,40-39-,45-43-,52-49-
• InChIKey: LJAFFELSTSTRJK-CEHHQILPSA-N
• XLogP: 23.88
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.85
LogP ≤ 5	23.88
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-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate?

The IUPAC name of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate (CID 165248340) is [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate.

What is the SMILES notation for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate?

The canonical SMILES for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate?

The InChIKey is LJAFFELSTSTRJK-CEHHQILPSA-N. The full InChI is InChI=1S/C77H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,23-27,30-33,36-37,39-40,43,45,49,52,74H,4-6,8-9,11,13-14,17-18,20,22,28-29,34-35,38,41-42,44,46-48,50-51,53-73H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,26-23-,27-25-,32-30-,33-31-,37-36-,40-39-,45-43-,52-49-.

What are the key properties of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate?

[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate has a molecular weight of 1147.85 g/mol, XLogP of 23.88, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoate is sourced from PubChem (CID 165248340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).