[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] (Z)-octacos-17-enoate

C75H120O6 — CID 165257109

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] (Z)-octacos-17-enoate

[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] (Z)-octacos-17-enoate (PubChem CID 165257109) has the molecular formula C75H120O6 and a molecular weight of 1117.78 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] (Z)-octacos-17-enoate.

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] (Z)-octacos-17-enoate
• PubChem CID: 165257109
• Molecular Formula: C75H120O6
• Molecular Weight: 1117.78 g/mol
• Exact Mass: 1116.91
• 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] (Z)-octacos-17-enoate
• 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)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C75H120O6/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/h8-9,11-12,17-18,20-21,26-27,29-30,32-33,35,41,43,46,48,51-52,55,57,60-61,64,72H,4-7,10,13-16,19,22-25,28,31,34,36-40,42,44-45,47,49-50,53-54,56,58-59,62-63,65-71H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,32-30-,35-33-,43-41-,46-27-,51-48-,55-52-,60-57-,64-61-
• InChIKey: MRZWRLYIDZBMQS-IIJGUYLBSA-N
• XLogP: 22.88
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.78
LogP ≤ 5	22.88
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] (Z)-octacos-17-enoate?

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] (Z)-octacos-17-enoate (CID 165257109) 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] (Z)-octacos-17-enoate.

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] (Z)-octacos-17-enoate?

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] (Z)-octacos-17-enoate 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)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

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] (Z)-octacos-17-enoate?

The InChIKey is MRZWRLYIDZBMQS-IIJGUYLBSA-N. The full InChI is InChI=1S/C75H120O6/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/h8-9,11-12,17-18,20-21,26-27,29-30,32-33,35,41,43,46,48,51-52,55,57,60-61,64,72H,4-7,10,13-16,19,22-25,28,31,34,36-40,42,44-45,47,49-50,53-54,56,58-59,62-63,65-71H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,32-30-,35-33-,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] (Z)-octacos-17-enoate?

[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] (Z)-octacos-17-enoate has a molecular weight of 1117.78 g/mol, XLogP of 22.88, 58 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] (Z)-octacos-17-enoate is sourced from PubChem (CID 165257109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).