[(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C45H73O8P — CID 134729814

About [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134729814) has the molecular formula C45H73O8P and a molecular weight of 773.05 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134729814
• Molecular Formula: C45H73O8P
• Molecular Weight: 773.05 g/mol
• Exact Mass: 772.50
• IUPAC Name: [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C45H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,26-29,32-35,43H,3-4,6,8-10,12,14-16,18,20-21,23,25,30-31,36-42H2,1-2H3,(H2,48,49,50)/b7-5+,13-11+,19-17+,24-22+,28-26+,29-27+,34-32+,35-33+/t43-/m1/s1
• InChIKey: FKERQNNQJPWJEP-CEFFSSOTSA-N
• XLogP: 12.62
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.05
LogP ≤ 5	12.62
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)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134729814) is [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is FKERQNNQJPWJEP-CEFFSSOTSA-N. The full InChI is InChI=1S/C45H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,26-29,32-35,43H,3-4,6,8-10,12,14-16,18,20-21,23,25,30-31,36-42H2,1-2H3,(H2,48,49,50)/b7-5+,13-11+,19-17+,24-22+,28-26+,29-27+,34-32+,35-33+/t43-/m1/s1.

What are the key properties of [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 773.05 g/mol, XLogP of 12.62, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134729814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).