[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate

C65H104O6 — CID 138139368

About [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate (PubChem CID 138139368) has the molecular formula C65H104O6 and a molecular weight of 981.54 g/mol. Its IUPAC name is [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate
• PubChem CID: 138139368
• Molecular Formula: C65H104O6
• Molecular Weight: 981.54 g/mol
• Exact Mass: 980.78
• IUPAC Name: [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C65H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27-28,31-34,36,40,43,49,52,62H,4-6,8,11,13-14,17,20,22-23,26,29-30,35,37-39,41-42,44-48,50-51,53-61H2,1-3H3/b10-7-,12-9-,18-15-,19-16-,24-21-,28-25-,33-31-,34-32-,36-27-,43-40-,52-49-
• InChIKey: CVGICKQYJSXYAB-UTGHRACXSA-N
• XLogP: 19.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.54
LogP ≤ 5	19.43
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 [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The IUPAC name of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate (CID 138139368) is [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate.

What is the SMILES notation for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The canonical SMILES for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The InChIKey is CVGICKQYJSXYAB-UTGHRACXSA-N. The full InChI is InChI=1S/C65H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27-28,31-34,36,40,43,49,52,62H,4-6,8,11,13-14,17,20,22-23,26,29-30,35,37-39,41-42,44-48,50-51,53-61H2,1-3H3/b10-7-,12-9-,18-15-,19-16-,24-21-,28-25-,33-31-,34-32-,36-27-,43-40-,52-49-.

What are the key properties of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate has a molecular weight of 981.54 g/mol, XLogP of 19.43, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate is sourced from PubChem (CID 138139368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).