[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C51H94NO8P — CID 165182913

About [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165182913) has the molecular formula C51H94NO8P and a molecular weight of 880.29 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165182913
• Molecular Formula: C51H94NO8P
• Molecular Weight: 880.29 g/mol
• Exact Mass: 879.67
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C51H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(54)52-45-46-59-61(56,57)60-48-49(53)47-58-51(55)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,28,49,53H,3-11,13,15-16,21-24,26-27,29-48H2,1-2H3,(H,52,54)(H,56,57)/b14-12-,19-17+,20-18-,28-25-
• InChIKey: AIZYSNUDBLOKGM-VZXDXWJISA-N
• XLogP: 14.67
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.29
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	3
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-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165182913) is [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is AIZYSNUDBLOKGM-VZXDXWJISA-N. The full InChI is InChI=1S/C51H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(54)52-45-46-59-61(56,57)60-48-49(53)47-58-51(55)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,28,49,53H,3-11,13,15-16,21-24,26-27,29-48H2,1-2H3,(H,52,54)(H,56,57)/b14-12-,19-17+,20-18-,28-25-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 880.29 g/mol, XLogP of 14.67, 47 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165182913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).