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

C67H116O6 — CID 131765107

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

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 131765107) has the molecular formula C67H116O6 and a molecular weight of 1017.66 g/mol. Its IUPAC name is [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 131765107
• Molecular Formula: C67H116O6
• Molecular Weight: 1017.66 g/mol
• Exact Mass: 1016.88
• IUPAC Name: [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,40,43,64H,4-15,22-24,31-39,41-42,44-63H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,43-40-
• InChIKey: MJCQFIXWJZKLKI-YISKRABWSA-N
• XLogP: 21.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.66
LogP ≤ 5	21.10
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (CID 131765107) is [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

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

The canonical SMILES for [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is MJCQFIXWJZKLKI-YISKRABWSA-N. The full InChI is InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,40,43,64H,4-15,22-24,31-39,41-42,44-63H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,43-40-.

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

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1017.66 g/mol, XLogP of 21.10, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 131765107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).