[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

C66H116O6 — CID 134746260

About [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134746260) has the molecular formula C66H116O6 and a molecular weight of 1005.65 g/mol. Its IUPAC name is [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134746260
• Molecular Formula: C66H116O6
• Molecular Weight: 1005.65 g/mol
• Exact Mass: 1004.88
• IUPAC Name: [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C66H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33,35,41,44,63H,4-15,18,21-24,27,30-32,34,36-40,42-43,45-62H2,1-3H3/b19-16+,20-17+,28-25+,29-26+,35-33+,44-41+/t63-/m1/s1
• InChIKey: LEOQXHCCPJNTTI-HYBYQCJPSA-N
• XLogP: 20.94
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.65
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (CID 134746260) is [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is LEOQXHCCPJNTTI-HYBYQCJPSA-N. The full InChI is InChI=1S/C66H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33,35,41,44,63H,4-15,18,21-24,27,30-32,34,36-40,42-43,45-62H2,1-3H3/b19-16+,20-17+,28-25+,29-26+,35-33+,44-41+/t63-/m1/s1.

What are the key properties of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 1005.65 g/mol, XLogP of 20.94, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-nonadecanoyloxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134746260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).