[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

C62H106O6 — CID 138194207

About [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138194207) has the molecular formula C62H106O6 and a molecular weight of 947.52 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138194207
• Molecular Formula: C62H106O6
• Molecular Weight: 947.52 g/mol
• Exact Mass: 946.80
• IUPAC Name: [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h18,21,24,26-30,32,34-35,38,44,47,59H,4-17,19-20,22-23,25,31,33,36-37,39-43,45-46,48-58H2,1-3H3/b21-18-,27-24-,29-26-,30-28-,34-32-,38-35-,47-44-
• InChIKey: KJHYVBMEMYTDNW-PEWOPDRDSA-N
• XLogP: 19.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.52
LogP ≤ 5	19.15
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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138194207) is [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is CCCCC/C=C\C=C/CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is KJHYVBMEMYTDNW-PEWOPDRDSA-N. The full InChI is InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h18,21,24,26-30,32,34-35,38,44,47,59H,4-17,19-20,22-23,25,31,33,36-37,39-43,45-46,48-58H2,1-3H3/b21-18-,27-24-,29-26-,30-28-,34-32-,38-35-,47-44-.

What are the key properties of [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 947.52 g/mol, XLogP of 19.15, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138194207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).