[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C56H92O6 — CID 138117294

About [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138117294) has the molecular formula C56H92O6 and a molecular weight of 861.35 g/mol. Its IUPAC name is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138117294
• Molecular Formula: C56H92O6
• Molecular Weight: 861.35 g/mol
• Exact Mass: 860.69
• IUPAC Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-26,31,33,35-36,41,44,53H,4-6,8,11,13-15,17,20,22-24,27-30,32,34,37-40,42-43,45-52H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-25-,35-31-,36-33-,44-41-
• InChIKey: AENLMUSEFLUIGE-DNPOGSISSA-N
• XLogP: 16.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.35
LogP ≤ 5	16.59
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-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138117294) is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is AENLMUSEFLUIGE-DNPOGSISSA-N. The full InChI is InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-26,31,33,35-36,41,44,53H,4-6,8,11,13-15,17,20,22-24,27-30,32,34,37-40,42-43,45-52H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-25-,35-31-,36-33-,44-41-.

What are the key properties of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 861.35 g/mol, XLogP of 16.59, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138117294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).