[2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

C65H110O6 — CID 165252205

About [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

[2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate (PubChem CID 165252205) has the molecular formula C65H110O6 and a molecular weight of 987.59 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate.

Molecular Properties

• Compound Name: [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
• PubChem CID: 165252205
• Molecular Formula: C65H110O6
• Molecular Weight: 987.59 g/mol
• Exact Mass: 986.83
• IUPAC Name: [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-25,27,31-32,35,37,43,46,62H,4-6,8-9,11,13-14,17-18,20,22-23,26,28-30,33-34,36,38-42,44-45,47-61H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,32-31-,37-35-,46-43-
• InChIKey: LYIAWJMMWBQZQA-XDTHJYJASA-N
• XLogP: 20.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.59
LogP ≤ 5	20.10
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-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The IUPAC name of [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate (CID 165252205) is [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate.

What is the SMILES notation for [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The canonical SMILES for [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The InChIKey is LYIAWJMMWBQZQA-XDTHJYJASA-N. The full InChI is InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-25,27,31-32,35,37,43,46,62H,4-6,8-9,11,13-14,17-18,20,22-23,26,28-30,33-34,36,38-42,44-45,47-61H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,32-31-,37-35-,46-43-.

What are the key properties of [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

[2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate has a molecular weight of 987.59 g/mol, XLogP of 20.10, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-docosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate is sourced from PubChem (CID 165252205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).