[(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C46H81O8P — CID 134782102

About [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134782102) has the molecular formula C46H81O8P and a molecular weight of 793.12 g/mol. Its IUPAC name is [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 134782102
• Molecular Formula: C46H81O8P
• Molecular Weight: 793.12 g/mol
• Exact Mass: 792.57
• IUPAC Name: [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/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)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,28,30,34,36,44H,3-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-43H2,1-2H3,(H2,49,50,51)/b13-11+,19-17+,25-23+,30-28+,36-34+/t44-/m1/s1
• InChIKey: YOYLWEFQBRGYOA-IXCSIICGSA-N
• XLogP: 13.68
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.12
LogP ≤ 5	13.68
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-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134782102) is [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CCCCC/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)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is YOYLWEFQBRGYOA-IXCSIICGSA-N. The full InChI is InChI=1S/C46H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,28,30,34,36,44H,3-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-43H2,1-2H3,(H2,49,50,51)/b13-11+,19-17+,25-23+,30-28+,36-34+/t44-/m1/s1.

What are the key properties of [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 793.12 g/mol, XLogP of 13.68, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134782102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).