[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate

C52H99O8P — CID 138197150

About [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate

[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate (PubChem CID 138197150) has the molecular formula C52H99O8P and a molecular weight of 883.33 g/mol. Its IUPAC name is [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
• PubChem CID: 138197150
• Molecular Formula: C52H99O8P
• Molecular Weight: 883.33 g/mol
• Exact Mass: 882.71
• IUPAC Name: [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C52H99O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)57-3)48-58-51(53)46-44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-5-2/h19,21-22,24,50H,4-18,20,23,25-49H2,1-3H3,(H,55,56)/b21-19-,24-22-
• InChIKey: KSMIUZUPANMHJG-YJOHERITSA-N
• XLogP: 16.96
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.33
LogP ≤ 5	16.96
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 [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The IUPAC name of [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate (CID 138197150) is [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The canonical SMILES for [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The InChIKey is KSMIUZUPANMHJG-YJOHERITSA-N. The full InChI is InChI=1S/C52H99O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)57-3)48-58-51(53)46-44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-5-2/h19,21-22,24,50H,4-18,20,23,25-49H2,1-3H3,(H,55,56)/b21-19-,24-22-.

What are the key properties of [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate has a molecular weight of 883.33 g/mol, XLogP of 16.96, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 138197150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).