[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

C71H114O6 — CID 165291277

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (PubChem CID 165291277) has the molecular formula C71H114O6 and a molecular weight of 1063.69 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
• PubChem CID: 165291277
• Molecular Formula: C71H114O6
• Molecular Weight: 1063.69 g/mol
• Exact Mass: 1062.86
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]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\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-40-37-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-33,37,42,44,50,53,68H,4-6,9,13-14,18,22-23,29-30,34-36,38-41,43,45-49,51-52,54-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,37-32-,44-42-,53-50-
• InChIKey: RXDQATSKPNXULC-JDEOPLQXSA-N
• XLogP: 21.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.69
LogP ≤ 5	21.54
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (CID 165291277) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]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\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The InChIKey is RXDQATSKPNXULC-JDEOPLQXSA-N. The full InChI is InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-40-37-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-33,37,42,44,50,53,68H,4-6,9,13-14,18,22-23,29-30,34-36,38-41,43,45-49,51-52,54-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,37-32-,44-42-,53-50-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate has a molecular weight of 1063.69 g/mol, XLogP of 21.54, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate is sourced from PubChem (CID 165291277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).