[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C59H104O6 — CID 138298371

About [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138298371) has the molecular formula C59H104O6 and a molecular weight of 909.47 g/mol. Its IUPAC name is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138298371
• Molecular Formula: C59H104O6
• Molecular Weight: 909.47 g/mol
• Exact Mass: 908.78
• IUPAC Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,18-21,23-25,27-28,56H,4-15,17,22,26,29-55H2,1-3H3/b19-16-,21-18-,23-20-,27-24-,28-25-
• InChIKey: XOBSYDDZBBHRQA-AJVFMDHASA-N
• XLogP: 18.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.47
LogP ≤ 5	18.43
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 [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138298371) is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is XOBSYDDZBBHRQA-AJVFMDHASA-N. The full InChI is InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,18-21,23-25,27-28,56H,4-15,17,22,26,29-55H2,1-3H3/b19-16-,21-18-,23-20-,27-24-,28-25-.

What are the key properties of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 909.47 g/mol, XLogP of 18.43, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138298371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).