[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate

C52H89O8P — CID 138206730

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate (PubChem CID 138206730) has the molecular formula C52H89O8P and a molecular weight of 873.25 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate
• PubChem CID: 138206730
• Molecular Formula: C52H89O8P
• Molecular Weight: 873.25 g/mol
• Exact Mass: 872.63
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C52H89O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-46-51(53)58-48-50(49-59-61(55,56)57-3)60-52(54)47-45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21-22,24,28,31,35,37,41,43,50H,4-6,8,10-12,14,16-18,20,23,25-27,29-30,32-34,36,38-40,42,44-49H2,1-3H3,(H,55,56)/b9-7-,15-13-,21-19-,24-22-,31-28-,37-35-,43-41-
• InChIKey: LWDPBYLDSADXMI-YCGHCXDISA-N
• XLogP: 15.84
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.25
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate (CID 138206730) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate?

The InChIKey is LWDPBYLDSADXMI-YCGHCXDISA-N. The full InChI is InChI=1S/C52H89O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-46-51(53)58-48-50(49-59-61(55,56)57-3)60-52(54)47-45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21-22,24,28,31,35,37,41,43,50H,4-6,8,10-12,14,16-18,20,23,25-27,29-30,32-34,36,38-40,42,44-49H2,1-3H3,(H,55,56)/b9-7-,15-13-,21-19-,24-22-,31-28-,37-35-,43-41-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate has a molecular weight of 873.25 g/mol, XLogP of 15.84, 44 rotatable bonds, 1 hydrogen bond donors, and 7 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-[hydroxy(methoxy)phosphoryl]oxypropyl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 138206730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).