[(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C43H75O8P — CID 134732943

About [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134732943) has the molecular formula C43H75O8P and a molecular weight of 751.04 g/mol. Its IUPAC name is [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134732943
• Molecular Formula: C43H75O8P
• Molecular Weight: 751.04 g/mol
• Exact Mass: 750.52
• IUPAC Name: [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,23,25,29,31,41H,3-11,13,15-16,21-22,24,26-28,30,32-40H2,1-2H3,(H2,46,47,48)/b14-12+,19-17+,20-18+,25-23+,31-29+/t41-/m1/s1
• InChIKey: GMOAINKYYQABFT-WGMCDUBNSA-N
• XLogP: 12.51
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.04
LogP ≤ 5	12.51
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-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134732943) is [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is GMOAINKYYQABFT-WGMCDUBNSA-N. The full InChI is InChI=1S/C43H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,23,25,29,31,41H,3-11,13,15-16,21-22,24,26-28,30,32-40H2,1-2H3,(H2,46,47,48)/b14-12+,19-17+,20-18+,25-23+,31-29+/t41-/m1/s1.

What are the key properties of [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 751.04 g/mol, XLogP of 12.51, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134732943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).