[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

C39H61O8P — CID 134755213

About [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (PubChem CID 134755213) has the molecular formula C39H61O8P and a molecular weight of 688.88 g/mol. Its IUPAC name is [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 134755213
• Molecular Formula: C39H61O8P
• Molecular Weight: 688.88 g/mol
• Exact Mass: 688.41
• IUPAC Name: [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)O
• InChI: InChI=1S/C39H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-20,23,25,37H,3-4,9,15,21-22,24,26-36H2,1-2H3,(H2,42,43,44)/b7-5+,8-6+,12-10+,13-11+,16-14+,19-17+,20-18+,25-23+/t37-/m1/s1
• InChIKey: OIAQOYABMAOVCT-CMEQUEAESA-N
• XLogP: 10.28
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.88
LogP ≤ 5	10.28
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (CID 134755213) is [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is OIAQOYABMAOVCT-CMEQUEAESA-N. The full InChI is InChI=1S/C39H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-20,23,25,37H,3-4,9,15,21-22,24,26-36H2,1-2H3,(H2,42,43,44)/b7-5+,8-6+,12-10+,13-11+,16-14+,19-17+,20-18+,25-23+/t37-/m1/s1.

What are the key properties of [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

[(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 688.88 g/mol, XLogP of 10.28, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 134755213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).