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

C46H85O8P — CID 134765242

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

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate (PubChem CID 134765242) has the molecular formula C46H85O8P and a molecular weight of 797.15 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate
• PubChem CID: 134765242
• Molecular Formula: C46H85O8P
• Molecular Weight: 797.15 g/mol
• Exact Mass: 796.60
• IUPAC Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C46H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h18,20,27,29,33,35,44H,3-17,19,21-26,28,30-32,34,36-43H2,1-2H3,(H2,49,50,51)/b20-18+,29-27+,35-33+/t44-/m1/s1
• InChIKey: RUOVHGQYFSLPEQ-XIDCGQMCSA-N
• XLogP: 14.13
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.15
LogP ≤ 5	14.13
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] tricosanoate?

The IUPAC name of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate (CID 134765242) is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate.

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

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

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

The InChIKey is RUOVHGQYFSLPEQ-XIDCGQMCSA-N. The full InChI is InChI=1S/C46H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h18,20,27,29,33,35,44H,3-17,19,21-26,28,30-32,34,36-43H2,1-2H3,(H2,49,50,51)/b20-18+,29-27+,35-33+/t44-/m1/s1.

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

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] tricosanoate has a molecular weight of 797.15 g/mol, XLogP of 14.13, 42 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] tricosanoate is sourced from PubChem (CID 134765242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).