[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

C71H114O6 — CID 165315623

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (PubChem CID 165315623) has the molecular formula C71H114O6 and a molecular weight of 1063.69 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• PubChem CID: 165315623
• Molecular Formula: C71H114O6
• Molecular Weight: 1063.69 g/mol
• Exact Mass: 1062.86
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-37-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,33-34,36-38,41,43,46,52,55,68H,4-6,8-9,11-15,22-24,31-32,35,39-40,42,44-45,47-51,53-54,56-67H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,38-36-,41-37-,46-43-,55-52-
• InChIKey: WJQLSFCEDVUCRL-YDEPXECNSA-N
• XLogP: 21.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.69
LogP ≤ 5	21.54
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 [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (CID 165315623) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The InChIKey is WJQLSFCEDVUCRL-YDEPXECNSA-N. The full InChI is InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-37-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,33-34,36-38,41,43,46,52,55,68H,4-6,8-9,11-15,22-24,31-32,35,39-40,42,44-45,47-51,53-54,56-67H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,38-36-,41-37-,46-43-,55-52-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate has a molecular weight of 1063.69 g/mol, XLogP of 21.54, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is sourced from PubChem (CID 165315623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).