[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C63H106O6 — CID 138272749

About [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138272749) has the molecular formula C63H106O6 and a molecular weight of 959.53 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138272749
• Molecular Formula: C63H106O6
• Molecular Weight: 959.53 g/mol
• Exact Mass: 958.80
• IUPAC Name: [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-26,29,36,39,45,48,60H,4-8,10-11,13-14,17,20,23,27-28,30-35,37-38,40-44,46-47,49-59H2,1-3H3/b12-9-,18-15-,19-16-,24-21-,25-22-,29-26-,39-36-,48-45-
• InChIKey: UMLBSBOXXPOHKF-BKABFSNUSA-N
• XLogP: 19.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.53
LogP ≤ 5	19.32
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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138272749) is [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is UMLBSBOXXPOHKF-BKABFSNUSA-N. The full InChI is InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-26,29,36,39,45,48,60H,4-8,10-11,13-14,17,20,23,27-28,30-35,37-38,40-44,46-47,49-59H2,1-3H3/b12-9-,18-15-,19-16-,24-21-,25-22-,29-26-,39-36-,48-45-.

What are the key properties of [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 959.53 g/mol, XLogP of 19.32, 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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138272749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).