[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C53H86O6 — CID 138180395

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138180395) has the molecular formula C53H86O6 and a molecular weight of 819.26 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138180395
• Molecular Formula: C53H86O6
• Molecular Weight: 819.26 g/mol
• Exact Mass: 818.64
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C53H86O6/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/h8-9,11-12,14,16-20,22-23,25,33,39,42,50H,4-7,10,13,15,21,24,26-32,34-38,40-41,43-49H2,1-3H3/b11-8-,12-9-,17-14-,19-16-,22-20-,25-23-,33-18-,42-39-
• InChIKey: ISHQYIGDLPEZHJ-VYGPCWBJSA-N
• XLogP: 15.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.26
LogP ≤ 5	15.42
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138180395) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is ISHQYIGDLPEZHJ-VYGPCWBJSA-N. The full InChI is InChI=1S/C53H86O6/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/h8-9,11-12,14,16-20,22-23,25,33,39,42,50H,4-7,10,13,15,21,24,26-32,34-38,40-41,43-49H2,1-3H3/b11-8-,12-9-,17-14-,19-16-,22-20-,25-23-,33-18-,42-39-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 819.26 g/mol, XLogP of 15.42, 41 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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138180395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).