[3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C61H104O6 — CID 165285681

About [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165285681) has the molecular formula C61H104O6 and a molecular weight of 933.50 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165285681
• Molecular Formula: C61H104O6
• Molecular Weight: 933.50 g/mol
• Exact Mass: 932.78
• IUPAC Name: [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,30-31,33,40,43,58H,4-8,10-11,13-15,17,20,22-24,26,29,32,34-39,41-42,44-57H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,31-30-,33-27-,43-40-
• InChIKey: RBFZLQVLTQHDLC-PVZDBOCQSA-N
• XLogP: 18.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.50
LogP ≤ 5	18.76
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 [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165285681) is [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is RBFZLQVLTQHDLC-PVZDBOCQSA-N. The full InChI is InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,30-31,33,40,43,58H,4-8,10-11,13-15,17,20,22-24,26,29,32,34-39,41-42,44-57H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,31-30-,33-27-,43-40-.

What are the key properties of [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 933.50 g/mol, XLogP of 18.76, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165285681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).