[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate

C51H89O8P — CID 134736381

About [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate

[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate (PubChem CID 134736381) has the molecular formula C51H89O8P and a molecular weight of 861.24 g/mol. Its IUPAC name is [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate
• PubChem CID: 134736381
• Molecular Formula: C51H89O8P
• Molecular Weight: 861.24 g/mol
• Exact Mass: 860.63
• IUPAC Name: [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C51H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-50(52)57-47-49(48-58-60(54,55)56)59-51(53)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,30,34,36-37,39,49H,3-5,7,9-11,13,15-17,19,21-26,28-29,31-33,35,38,40-48H2,1-2H3,(H2,54,55,56)/b8-6+,14-12+,20-18+,30-27+,36-34+,39-37+/t49-/m1/s1
• InChIKey: HSBMOIDXWONTQH-AXBOCGBTSA-N
• XLogP: 15.41
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.24
LogP ≤ 5	15.41
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-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate?

The IUPAC name of [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate (CID 134736381) is [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate?

The InChIKey is HSBMOIDXWONTQH-AXBOCGBTSA-N. The full InChI is InChI=1S/C51H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-50(52)57-47-49(48-58-60(54,55)56)59-51(53)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,30,34,36-37,39,49H,3-5,7,9-11,13,15-17,19,21-26,28-29,31-33,35,38,40-48H2,1-2H3,(H2,54,55,56)/b8-6+,14-12+,20-18+,30-27+,36-34+,39-37+/t49-/m1/s1.

What are the key properties of [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate?

[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate has a molecular weight of 861.24 g/mol, XLogP of 15.41, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropyl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134736381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).