[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C60H88O6 — CID 138289678

About [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138289678) has the molecular formula C60H88O6 and a molecular weight of 905.36 g/mol. Its IUPAC name is [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138289678
• Molecular Formula: C60H88O6
• Molecular Weight: 905.36 g/mol
• Exact Mass: 904.66
• IUPAC Name: [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (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/CCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C60H88O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,13,15-20,22,24-28,30-34,36-39,45,48,57H,4-6,9,12,14,21,23,29,35,40-44,46-47,49-56H2,1-3H3/b10-7-,11-8-,16-13-,18-15-,20-17-,22-19-,26-24-,27-25-,30-28+,33-31-,34-32-,38-36-,39-37-,48-45-
• InChIKey: WNBZSOOXHBFXJL-CEIZGMLNSA-N
• XLogP: 16.80
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.36
LogP ≤ 5	16.80
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-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138289678) is [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (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/CCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is WNBZSOOXHBFXJL-CEIZGMLNSA-N. The full InChI is InChI=1S/C60H88O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,13,15-20,22,24-28,30-34,36-39,45,48,57H,4-6,9,12,14,21,23,29,35,40-44,46-47,49-56H2,1-3H3/b10-7-,11-8-,16-13-,18-15-,20-17-,22-19-,26-24-,27-25-,30-28+,33-31-,34-32-,38-36-,39-37-,48-45-.

What are the key properties of [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 905.36 g/mol, XLogP of 16.80, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138289678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).