[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

C71H118O6 — CID 165303448

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165303448) has the molecular formula C71H118O6 and a molecular weight of 1067.72 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165303448
• Molecular Formula: C71H118O6
• Molecular Weight: 1067.72 g/mol
• Exact Mass: 1066.89
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C71H118O6/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/h9,12,17-18,20-22,25-27,29-31,33,35-37,41-42,45,68H,4-8,10-11,13-16,19,23-24,28,32,34,38-40,43-44,46-67H2,1-3H3/b12-9-,20-17-,21-18-,25-22-,29-26-,30-27-,33-31-,36-35-,41-37-,45-42-
• InChIKey: UMXAJUKFTKAKLK-VBCUKZNASA-N
• XLogP: 21.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.72
LogP ≤ 5	21.99
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165303448) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is UMXAJUKFTKAKLK-VBCUKZNASA-N. The full InChI is InChI=1S/C71H118O6/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/h9,12,17-18,20-22,25-27,29-31,33,35-37,41-42,45,68H,4-8,10-11,13-16,19,23-24,28,32,34,38-40,43-44,46-67H2,1-3H3/b12-9-,20-17-,21-18-,25-22-,29-26-,30-27-,33-31-,36-35-,41-37-,45-42-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 1067.72 g/mol, XLogP of 21.99, 57 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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165303448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).