[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate

C44H81O8P — CID 134740821

About [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate (PubChem CID 134740821) has the molecular formula C44H81O8P and a molecular weight of 769.10 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate
• PubChem CID: 134740821
• Molecular Formula: C44H81O8P
• Molecular Weight: 769.10 g/mol
• Exact Mass: 768.57
• IUPAC Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,25,27,31,33,42H,3-17,19,21-24,26,28-30,32,34-41H2,1-2H3,(H2,47,48,49)/b20-18+,27-25+,33-31+/t42-/m1/s1
• InChIKey: JGAGVRJXTSKBHA-XLKOFOKKSA-N
• XLogP: 13.35
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.10
LogP ≤ 5	13.35
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,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate (CID 134740821) is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The canonical SMILES for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The InChIKey is JGAGVRJXTSKBHA-XLKOFOKKSA-N. The full InChI is InChI=1S/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49)52-44(46)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,25,27,31,33,42H,3-17,19,21-24,26,28-30,32,34-41H2,1-2H3,(H2,47,48,49)/b20-18+,27-25+,33-31+/t42-/m1/s1.

What are the key properties of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate?

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate has a molecular weight of 769.10 g/mol, XLogP of 13.35, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate is sourced from PubChem (CID 134740821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).