[(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C47H81O8P — CID 134782558

About [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134782558) has the molecular formula C47H81O8P and a molecular weight of 805.13 g/mol. Its IUPAC name is [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134782558
• Molecular Formula: C47H81O8P
• Molecular Weight: 805.13 g/mol
• Exact Mass: 804.57
• IUPAC Name: [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52)43-53-46(48)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h19,21,23-24,27-30,33-36,45H,3-18,20,22,25-26,31-32,37-44H2,1-2H3,(H2,50,51,52)/b21-19+,24-23+,29-27+,30-28+,35-33+,36-34+/t45-/m1/s1
• InChIKey: YTLAVFUTGFACQP-IHRLKEITSA-N
• XLogP: 13.85
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.13
LogP ≤ 5	13.85
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)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134782558) is [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is YTLAVFUTGFACQP-IHRLKEITSA-N. The full InChI is InChI=1S/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52)43-53-46(48)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h19,21,23-24,27-30,33-36,45H,3-18,20,22,25-26,31-32,37-44H2,1-2H3,(H2,50,51,52)/b21-19+,24-23+,29-27+,30-28+,35-33+,36-34+/t45-/m1/s1.

What are the key properties of [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 805.13 g/mol, XLogP of 13.85, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134782558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).