[(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate

C41H71O8P — CID 134730530

About [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate

[(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate (PubChem CID 134730530) has the molecular formula C41H71O8P and a molecular weight of 722.98 g/mol. Its IUPAC name is [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
• PubChem CID: 134730530
• Molecular Formula: C41H71O8P
• Molecular Weight: 722.98 g/mol
• Exact Mass: 722.49
• IUPAC Name: [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,29,31,33,35,39H,3-10,12,14-16,18,20-21,23,25-28,30,32,34,36-38H2,1-2H3,(H2,44,45,46)/b13-11+,19-17+,24-22+,31-29+,35-33+/t39-/m1/s1
• InChIKey: FQMYRAAGWRFDBM-CDZWIXPSSA-N
• XLogP: 11.73
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.98
LogP ≤ 5	11.73
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate (CID 134730530) is [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The InChIKey is FQMYRAAGWRFDBM-CDZWIXPSSA-N. The full InChI is InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,29,31,33,35,39H,3-10,12,14-16,18,20-21,23,25-28,30,32,34,36-38H2,1-2H3,(H2,44,45,46)/b13-11+,19-17+,24-22+,31-29+,35-33+/t39-/m1/s1.

What are the key properties of [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

[(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate has a molecular weight of 722.98 g/mol, XLogP of 11.73, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-phosphonooxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate is sourced from PubChem (CID 134730530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).