[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C61H98O6 — CID 138243754

About [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138243754) has the molecular formula C61H98O6 and a molecular weight of 927.45 g/mol. Its IUPAC name is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138243754
• Molecular Formula: C61H98O6
• Molecular Weight: 927.45 g/mol
• Exact Mass: 926.74
• IUPAC Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30-33,35-36,39,45,48,58H,4-6,8,11,13-15,17,20,22-24,26,29,34,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,30-28-,33-31-,35-32-,39-36-,48-45-
• InChIKey: QHDUZHSXMYYHSY-RAGOTKLNSA-N
• XLogP: 18.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.45
LogP ≤ 5	18.09
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138243754) is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is QHDUZHSXMYYHSY-RAGOTKLNSA-N. The full InChI is InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30-33,35-36,39,45,48,58H,4-6,8,11,13-15,17,20,22-24,26,29,34,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,30-28-,33-31-,35-32-,39-36-,48-45-.

What are the key properties of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 927.45 g/mol, XLogP of 18.09, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138243754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).