[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate

C75H112O6 — CID 165292106

About [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (PubChem CID 165292106) has the molecular formula C75H112O6 and a molecular weight of 1109.71 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
• PubChem CID: 165292106
• Molecular Formula: C75H112O6
• Molecular Weight: 1109.71 g/mol
• Exact Mass: 1108.85
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C75H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-39-40-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-35,37,39,41,43,46,48,51-52,55,57,60-61,64,72H,4-6,13-15,22-24,30-31,36,38,40,42,44-45,47,49-50,53-54,56,58-59,62-63,65-71H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,39-37-,43-41-,46-27-,51-48-,55-52-,60-57-,64-61-
• InChIKey: SALGIHPVTOLMOO-YVIUXFPOSA-N
• XLogP: 21.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.71
LogP ≤ 5	21.98
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-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (CID 165292106) is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The InChIKey is SALGIHPVTOLMOO-YVIUXFPOSA-N. The full InChI is InChI=1S/C75H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-39-40-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-35,37,39,41,43,46,48,51-52,55,57,60-61,64,72H,4-6,13-15,22-24,30-31,36,38,40,42,44-45,47,49-50,53-54,56,58-59,62-63,65-71H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,39-37-,43-41-,46-27-,51-48-,55-52-,60-57-,64-61-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate has a molecular weight of 1109.71 g/mol, XLogP of 21.98, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate is sourced from PubChem (CID 165292106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).