[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C53H92O6 — CID 138121138

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138121138) has the molecular formula C53H92O6 and a molecular weight of 825.31 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138121138
• Molecular Formula: C53H92O6
• Molecular Weight: 825.31 g/mol
• Exact Mass: 824.69
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H92O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h9,12,16,18-19,23,25,33,39,42,50H,4-8,10-11,13-15,17,20-22,24,26-32,34-38,40-41,43-49H2,1-3H3/b12-9-,19-16-,25-23-,33-18-,42-39-
• InChIKey: AQQOZDUSLWPKGE-WWCYQUKQSA-N
• XLogP: 16.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.31
LogP ≤ 5	16.09
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-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138121138) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is AQQOZDUSLWPKGE-WWCYQUKQSA-N. The full InChI is InChI=1S/C53H92O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h9,12,16,18-19,23,25,33,39,42,50H,4-8,10-11,13-15,17,20-22,24,26-32,34-38,40-41,43-49H2,1-3H3/b12-9-,19-16-,25-23-,33-18-,42-39-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 825.31 g/mol, XLogP of 16.09, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138121138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).