[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

C58H104O6 — CID 165250481

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 165250481) has the molecular formula C58H104O6 and a molecular weight of 897.46 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 165250481
• Molecular Formula: C58H104O6
• Molecular Weight: 897.46 g/mol
• Exact Mass: 896.78
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h12,15,19,21-22,24,27-28,55H,4-11,13-14,16-18,20,23,25-26,29-54H2,1-3H3/b15-12-,22-19-,24-21-,28-27-
• InChIKey: LRKIMWDNPBWDMW-PQMIBVKCSA-N
• XLogP: 18.26
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.46
LogP ≤ 5	18.26
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 165250481) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is LRKIMWDNPBWDMW-PQMIBVKCSA-N. The full InChI is InChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h12,15,19,21-22,24,27-28,55H,4-11,13-14,16-18,20,23,25-26,29-54H2,1-3H3/b15-12-,22-19-,24-21-,28-27-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 897.46 g/mol, XLogP of 18.26, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 165250481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).