[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate

C45H81O8P — CID 134784329

About [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate (PubChem CID 134784329) has the molecular formula C45H81O8P and a molecular weight of 781.11 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate
• PubChem CID: 134784329
• Molecular Formula: C45H81O8P
• Molecular Weight: 781.11 g/mol
• Exact Mass: 780.57
• IUPAC Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,43H,3-5,7,9-11,13,15-16,20-24,26-42H2,1-2H3,(H2,48,49,50)/b8-6+,14-12+,19-17+,25-18+/t43-/m1/s1
• InChIKey: ZJIWEFONTLTMSZ-YYWNJXBYSA-N
• XLogP: 13.52
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.11
LogP ≤ 5	13.52
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-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate?

The IUPAC name of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate (CID 134784329) is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate?

The canonical SMILES for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate?

The InChIKey is ZJIWEFONTLTMSZ-YYWNJXBYSA-N. The full InChI is InChI=1S/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,43H,3-5,7,9-11,13,15-16,20-24,26-42H2,1-2H3,(H2,48,49,50)/b8-6+,14-12+,19-17+,25-18+/t43-/m1/s1.

What are the key properties of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate?

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate has a molecular weight of 781.11 g/mol, XLogP of 13.52, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] (E)-tetracos-15-enoate is sourced from PubChem (CID 134784329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).