[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate

C57H98O5 — CID 164503414

About [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate (PubChem CID 164503414) has the molecular formula C57H98O5 and a molecular weight of 863.41 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate
• PubChem CID: 164503414
• Molecular Formula: C57H98O5
• Molecular Weight: 863.41 g/mol
• Exact Mass: 862.74
• IUPAC Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C57H98O5/c1-4-7-10-13-16-19-22-25-27-29-30-33-35-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-28,32,36,55H,4-7,10,13-16,19,22-24,29-31,33-35,37-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,27-25-,28-26-,36-32-
• InChIKey: ZMAAXFBUKWFFKI-KTRXBWHNSA-N
• XLogP: 17.67
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.41
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate?

The IUPAC name of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate (CID 164503414) is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate.

What is the SMILES notation for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate?

The canonical SMILES for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate?

The InChIKey is ZMAAXFBUKWFFKI-KTRXBWHNSA-N. The full InChI is InChI=1S/C57H98O5/c1-4-7-10-13-16-19-22-25-27-29-30-33-35-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-28,32,36,55H,4-7,10,13-16,19,22-24,29-31,33-35,37-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,27-25-,28-26-,36-32-.

What are the key properties of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate?

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate has a molecular weight of 863.41 g/mol, XLogP of 17.67, 47 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate is sourced from PubChem (CID 164503414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).