[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C69H110O6 — CID 165276783

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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 165276783) has the molecular formula C69H110O6 and a molecular weight of 1035.63 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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 165276783
• Molecular Formula: C69H110O6
• Molecular Weight: 1035.63 g/mol
• Exact Mass: 1034.83
• 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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-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)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C69H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-33,35,40,42,48,51,66H,4-6,9,13-14,18,22-23,29-30,34,36-39,41,43-47,49-50,52-65H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,35-32-,42-40-,51-48-
• InChIKey: PSFUBTVCCGLNLU-JCRQGBSVSA-N
• XLogP: 20.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.63
LogP ≤ 5	20.76
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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 165276783) 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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-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)CCCCCCCCCCCC/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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is PSFUBTVCCGLNLU-JCRQGBSVSA-N. The full InChI is InChI=1S/C69H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-33,35,40,42,48,51,66H,4-6,9,13-14,18,22-23,29-30,34,36-39,41,43-47,49-50,52-65H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,35-32-,42-40-,51-48-.

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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 1035.63 g/mol, XLogP of 20.76, 53 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] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 165276783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).