[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C59H96O6 — CID 138149482

About [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138149482) has the molecular formula C59H96O6 and a molecular weight of 901.41 g/mol. Its IUPAC name is [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138149482
• Molecular Formula: C59H96O6
• Molecular Weight: 901.41 g/mol
• Exact Mass: 900.72
• IUPAC Name: [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C59H96O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29,31,35,37,43,46,56H,4-6,9,12-15,18,21-22,27-28,30,32-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,37-35-,46-43-
• InChIKey: FALGDAXELIUPLG-KFHYUCPESA-N
• XLogP: 17.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.41
LogP ≤ 5	17.53
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 [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138149482) is [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is FALGDAXELIUPLG-KFHYUCPESA-N. The full InChI is InChI=1S/C59H96O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29,31,35,37,43,46,56H,4-6,9,12-15,18,21-22,27-28,30,32-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,37-35-,46-43-.

What are the key properties of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 901.41 g/mol, XLogP of 17.53, 46 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-dodecanoyloxypropan-2-yl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138149482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).