[(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

C51H93O8P — CID 134761002

About [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

[(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134761002) has the molecular formula C51H93O8P and a molecular weight of 865.27 g/mol. Its IUPAC name is [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134761002
• Molecular Formula: C51H93O8P
• Molecular Weight: 865.27 g/mol
• Exact Mass: 864.66
• IUPAC Name: [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H93O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)56)47-57-50(52)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,30,32,38,40,49H,3-11,13,15-17,19,21-29,31,33-37,39,41-48H2,1-2H3,(H2,54,55,56)/b14-12+,20-18+,32-30+,40-38+/t49-/m1/s1
• InChIKey: QIUKALWNQZBLFM-RBOXVGSFSA-N
• XLogP: 15.86
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.27
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (CID 134761002) is [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is QIUKALWNQZBLFM-RBOXVGSFSA-N. The full InChI is InChI=1S/C51H93O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)56)47-57-50(52)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,30,32,38,40,49H,3-11,13,15-17,19,21-29,31,33-37,39,41-48H2,1-2H3,(H2,54,55,56)/b14-12+,20-18+,32-30+,40-38+/t49-/m1/s1.

What are the key properties of [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

[(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 865.27 g/mol, XLogP of 15.86, 46 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134761002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).