[(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C47H83O8P — CID 134784850

About [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134784850) has the molecular formula C47H83O8P and a molecular weight of 807.15 g/mol. Its IUPAC name is [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134784850
• Molecular Formula: C47H83O8P
• Molecular Weight: 807.15 g/mol
• Exact Mass: 806.58
• IUPAC Name: [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h14,16,19,21,23-24,27,29,33,35,45H,3-13,15,17-18,20,22,25-26,28,30-32,34,36-44H2,1-2H3,(H2,50,51,52)/b16-14+,21-19+,24-23+,29-27+,35-33+/t45-/m1/s1
• InChIKey: ZNZLRSIWJZRQFF-SZPIOJMTSA-N
• XLogP: 14.07
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.15
LogP ≤ 5	14.07
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-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134784850) is [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is ZNZLRSIWJZRQFF-SZPIOJMTSA-N. The full InChI is InChI=1S/C47H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h14,16,19,21,23-24,27,29,33,35,45H,3-13,15,17-18,20,22,25-26,28,30-32,34,36-44H2,1-2H3,(H2,50,51,52)/b16-14+,21-19+,24-23+,29-27+,35-33+/t45-/m1/s1.

What are the key properties of [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 807.15 g/mol, XLogP of 14.07, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134784850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).