[(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C51H91O8P — CID 134760614

About [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134760614) has the molecular formula C51H91O8P and a molecular weight of 863.25 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134760614
• Molecular Formula: C51H91O8P
• Molecular Weight: 863.25 g/mol
• Exact Mass: 862.65
• IUPAC Name: [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC
• InChI: InChI=1S/C51H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(52)57-47-49(48-58-60(54,55)56)59-51(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,26,28,32,34,38,40,49H,3-16,18,21,23-25,27,29-31,33,35-37,39,41-48H2,1-2H3,(H2,54,55,56)/b19-17+,22-20+,28-26+,34-32+,40-38+/t49-/m1/s1
• InChIKey: QFOBRYSEVHHKBX-CYOUATOWSA-N
• XLogP: 15.63
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.25
LogP ≤ 5	15.63
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-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134760614) is [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is QFOBRYSEVHHKBX-CYOUATOWSA-N. The full InChI is InChI=1S/C51H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(52)57-47-49(48-58-60(54,55)56)59-51(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,26,28,32,34,38,40,49H,3-16,18,21,23-25,27,29-31,33,35-37,39,41-48H2,1-2H3,(H2,54,55,56)/b19-17+,22-20+,28-26+,34-32+,40-38+/t49-/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 863.25 g/mol, XLogP of 15.63, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[(E)-tetracos-15-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134760614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).