[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

C53H88O5 — CID 164504584

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 164504584) has the molecular formula C53H88O5 and a molecular weight of 805.28 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 164504584
• Molecular Formula: C53H88O5
• Molecular Weight: 805.28 g/mol
• Exact Mass: 804.66
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C53H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-47-52(55)57-50-51(49-54)58-53(56)48-46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,29,32,36,38,42,44,51,54H,3-5,7,9-11,13,16,19,22,24-28,30-31,33-35,37,39-41,43,45-50H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,32-29-,38-36-,44-42-
• InChIKey: ZOGQYPRPVOEDFV-KHQCEGQWSA-N
• XLogP: 15.63
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.28
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (CID 164504584) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is ZOGQYPRPVOEDFV-KHQCEGQWSA-N. The full InChI is InChI=1S/C53H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-47-52(55)57-50-51(49-54)58-53(56)48-46-44-42-40-38-36-34-32-29-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,29,32,36,38,42,44,51,54H,3-5,7,9-11,13,16,19,22,24-28,30-31,33-35,37,39-41,43,45-50H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,32-29-,38-36-,44-42-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 805.28 g/mol, XLogP of 15.63, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 164504584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).