[(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate

C49H87O8P — CID 134742165

About [(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate

[(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate (PubChem CID 134742165) has the molecular formula C49H87O8P and a molecular weight of 835.20 g/mol. Its IUPAC name is [(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate
• PubChem CID: 134742165
• Molecular Formula: C49H87O8P
• Molecular Weight: 835.20 g/mol
• Exact Mass: 834.61
• IUPAC Name: [(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,29,31,35-38,47H,3-11,13,15-17,19,21-28,30,32-34,39-46H2,1-2H3,(H2,52,53,54)/b14-12+,20-18+,31-29+,37-35+,38-36+/t47-/m1/s1
• InChIKey: JSCMGLLZROLZBW-PJPSBEKXSA-N
• XLogP: 14.85
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.20
LogP ≤ 5	14.85
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,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate?

The IUPAC name of [(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate (CID 134742165) is [(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate.

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

The canonical SMILES for [(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is JSCMGLLZROLZBW-PJPSBEKXSA-N. The full InChI is InChI=1S/C49H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,29,31,35-38,47H,3-11,13,15-17,19,21-28,30,32-34,39-46H2,1-2H3,(H2,52,53,54)/b14-12+,20-18+,31-29+,37-35+,38-36+/t47-/m1/s1.

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

[(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate has a molecular weight of 835.20 g/mol, XLogP of 14.85, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134742165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).