[1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

C74H122O6 — CID 165285677

About [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

[1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 165285677) has the molecular formula C74H122O6 and a molecular weight of 1107.78 g/mol. Its IUPAC name is [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 165285677
• Molecular Formula: C74H122O6
• Molecular Weight: 1107.78 g/mol
• Exact Mass: 1106.92
• IUPAC Name: [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• 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)CCCCCCC/C=C\C/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C74H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,23-26,28,30,32-35,39,41,45-46,49,55,58,71H,4-6,8-9,11-15,17-18,20,22,27,29,31,36-38,40,42-44,47-48,50-54,56-57,59-70H2,1-3H3/b10-7-,19-16-,24-21-,26-23-,28-25-,34-32-,35-33-,41-39-,45-30-,49-46-,58-55-
• InChIKey: RBFIPQIQOHVGMP-VJHHSJGYSA-N
• XLogP: 22.94
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.78
LogP ≤ 5	22.94
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 [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 165285677) is [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate 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)CCCCCCC/C=C\C/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is RBFIPQIQOHVGMP-VJHHSJGYSA-N. The full InChI is InChI=1S/C74H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,23-26,28,30,32-35,39,41,45-46,49,55,58,71H,4-6,8-9,11-15,17-18,20,22,27,29,31,36-38,40,42-44,47-48,50-54,56-57,59-70H2,1-3H3/b10-7-,19-16-,24-21-,26-23-,28-25-,34-32-,35-33-,41-39-,45-30-,49-46-,58-55-.

What are the key properties of [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

[1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 1107.78 g/mol, XLogP of 22.94, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 165285677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).