[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate

C61H104O6 — CID 138278991

About [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138278991) has the molecular formula C61H104O6 and a molecular weight of 933.50 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138278991
• Molecular Formula: C61H104O6
• Molecular Weight: 933.50 g/mol
• Exact Mass: 932.78
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC
• InChI: InChI=1S/C61H104O6/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/h9,12,17-18,20-21,23,26,28-32,35,58H,4-8,10-11,13-16,19,22,24-25,27,33-34,36-57H2,1-3H3/b12-9-,20-17-,21-18-,26-23-,30-28-,31-29-,35-32-
• InChIKey: VFUICDRQJAMHKV-FLVRVNEBSA-N
• XLogP: 18.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.50
LogP ≤ 5	18.76
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate (CID 138278991) is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate is CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is VFUICDRQJAMHKV-FLVRVNEBSA-N. The full InChI is InChI=1S/C61H104O6/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/h9,12,17-18,20-21,23,26,28-32,35,58H,4-8,10-11,13-16,19,22,24-25,27,33-34,36-57H2,1-3H3/b12-9-,20-17-,21-18-,26-23-,30-28-,31-29-,35-32-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate?

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 933.50 g/mol, XLogP of 18.76, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138278991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).