[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate

C43H79O8P — CID 134762848

About [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate

[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate (PubChem CID 134762848) has the molecular formula C43H79O8P and a molecular weight of 755.07 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate
• PubChem CID: 134762848
• Molecular Formula: C43H79O8P
• Molecular Weight: 755.07 g/mol
• Exact Mass: 754.55
• IUPAC Name: [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H79O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,41H,3-11,13,15-16,20-22,24-40H2,1-2H3,(H2,46,47,48)/b14-12+,19-17+,23-18+/t41-/m1/s1
• InChIKey: QZDCWKXJYILLEA-GQRBCWRPSA-N
• XLogP: 12.96
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.07
LogP ≤ 5	12.96
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)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate?

The IUPAC name of [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate (CID 134762848) is [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate?

The InChIKey is QZDCWKXJYILLEA-GQRBCWRPSA-N. The full InChI is InChI=1S/C43H79O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,41H,3-11,13,15-16,20-22,24-40H2,1-2H3,(H2,46,47,48)/b14-12+,19-17+,23-18+/t41-/m1/s1.

What are the key properties of [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate?

[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate has a molecular weight of 755.07 g/mol, XLogP of 12.96, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134762848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).