[2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

C69H122O6 — CID 165329924

About [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

[2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (PubChem CID 165329924) has the molecular formula C69H122O6 and a molecular weight of 1047.73 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

Molecular Properties

• Compound Name: [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
• PubChem CID: 165329924
• Molecular Formula: C69H122O6
• Molecular Weight: 1047.73 g/mol
• Exact Mass: 1046.92
• IUPAC Name: [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30,33-34,38,41,66H,4-6,8-9,11-15,17-18,20-24,26,29,31-32,35-37,39-40,42-65H2,1-3H3/b10-7-,19-16-,28-25-,30-27-,34-33-,41-38-
• InChIKey: YORLDODVAXZBGG-FVOWKXDBSA-N
• XLogP: 22.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.73
LogP ≤ 5	22.11
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-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The IUPAC name of [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (CID 165329924) is [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

What is the SMILES notation for [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The canonical SMILES for [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The InChIKey is YORLDODVAXZBGG-FVOWKXDBSA-N. The full InChI is InChI=1S/C69H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30,33-34,38,41,66H,4-6,8-9,11-15,17-18,20-24,26,29,31-32,35-37,39-40,42-65H2,1-3H3/b10-7-,19-16-,28-25-,30-27-,34-33-,41-38-.

What are the key properties of [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

[2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate has a molecular weight of 1047.73 g/mol, XLogP of 22.11, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate is sourced from PubChem (CID 165329924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).