[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate

C63H110O6 — CID 134781427

About [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate

[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134781427) has the molecular formula C63H110O6 and a molecular weight of 963.57 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134781427
• Molecular Formula: C63H110O6
• Molecular Weight: 963.57 g/mol
• Exact Mass: 962.83
• IUPAC Name: [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,36,39,45,48,60H,4-15,18,21-24,27,30-35,37-38,40-44,46-47,49-59H2,1-3H3/b19-16+,20-17+,28-25+,29-26+,39-36+,48-45+/t60-/m1/s1
• InChIKey: YJELIPRHDFZGTI-ITQQZELJSA-N
• XLogP: 19.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.57
LogP ≤ 5	19.77
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)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate (CID 134781427) is [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is YJELIPRHDFZGTI-ITQQZELJSA-N. The full InChI is InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,36,39,45,48,60H,4-15,18,21-24,27,30-35,37-38,40-44,46-47,49-59H2,1-3H3/b19-16+,20-17+,28-25+,29-26+,39-36+,48-45+/t60-/m1/s1.

What are the key properties of [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate?

[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 963.57 g/mol, XLogP of 19.77, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134781427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).