2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

C65H98O6 — CID 85036518

About 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 85036518) has the molecular formula C65H98O6 and a molecular weight of 975.49 g/mol. Its IUPAC name is 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 85036518
• Molecular Formula: C65H98O6
• Molecular Weight: 975.49 g/mol
• Exact Mass: 974.74
• IUPAC Name: 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
• InChI: InChI=1S/C65H98O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,32,35-36,38-41,43,45,47-50,52,62H,4-6,8-9,11-15,22-24,31,33-34,37,42,44,46,51,53-61H2,1-3H3
• InChIKey: BOXFBDURIZMSKQ-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.49
LogP ≤ 5	18.75
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 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate (CID 85036518) is 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC.

What is the InChIKey of 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is BOXFBDURIZMSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H98O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,32,35-36,38-41,43,45,47-50,52,62H,4-6,8-9,11-15,22-24,31,33-34,37,42,44,46,51,53-61H2,1-3H3.

What are the key properties of 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate?

2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 975.49 g/mol, XLogP of 18.75, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(icosa-5,8,11,14-tetraenoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 85036518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).