[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C41H67O8P — CID 134739341

About [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134739341) has the molecular formula C41H67O8P and a molecular weight of 718.95 g/mol. Its IUPAC name is [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134739341
• Molecular Formula: C41H67O8P
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.46
• IUPAC Name: [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H67O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-23,26-29,39H,3-5,7,9-11,13,15-16,20,24-25,30-38H2,1-2H3,(H2,44,45,46)/b8-6+,14-12+,19-17+,21-18+,23-22+,28-26+,29-27+/t39-/m1/s1
• InChIKey: ITJMBPGMTSNTKZ-ATKJKQRYSA-N
• XLogP: 11.29
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.95
LogP ≤ 5	11.29
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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134739341) is [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is ITJMBPGMTSNTKZ-ATKJKQRYSA-N. The full InChI is InChI=1S/C41H67O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-23,26-29,39H,3-5,7,9-11,13,15-16,20,24-25,30-38H2,1-2H3,(H2,44,45,46)/b8-6+,14-12+,19-17+,21-18+,23-22+,28-26+,29-27+/t39-/m1/s1.

What are the key properties of [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 718.95 g/mol, XLogP of 11.29, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134739341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).