[(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

C46H83O8P — CID 134768664

About [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

[(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134768664) has the molecular formula C46H83O8P and a molecular weight of 795.14 g/mol. Its IUPAC name is [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134768664
• Molecular Formula: C46H83O8P
• Molecular Weight: 795.14 g/mol
• Exact Mass: 794.58
• IUPAC Name: [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H83O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h10,12,16,18,26-27,33,35,44H,3-9,11,13-15,17,19-25,28-32,34,36-43H2,1-2H3,(H2,49,50,51)/b12-10+,18-16+,27-26+,35-33+/t44-/m1/s1
• InChIKey: SZJYTZOIGCRSEF-BEYWQMMOSA-N
• XLogP: 13.91
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.14
LogP ≤ 5	13.91
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-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (CID 134768664) is [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is SZJYTZOIGCRSEF-BEYWQMMOSA-N. The full InChI is InChI=1S/C46H83O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h10,12,16,18,26-27,33,35,44H,3-9,11,13-15,17,19-25,28-32,34,36-43H2,1-2H3,(H2,49,50,51)/b12-10+,18-16+,27-26+,35-33+/t44-/m1/s1.

What are the key properties of [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

[(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 795.14 g/mol, XLogP of 13.91, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134768664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).