[2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

C65H104O6 — CID 165266845

About [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

[2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (PubChem CID 165266845) has the molecular formula C65H104O6 and a molecular weight of 981.54 g/mol. Its IUPAC name is [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
• PubChem CID: 165266845
• Molecular Formula: C65H104O6
• Molecular Weight: 981.54 g/mol
• Exact Mass: 980.78
• IUPAC Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C65H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-29,31-32,35-37,42,45,51,54,62H,4-6,8,11,13-15,17,20,22-24,30,33-34,38-41,43-44,46-50,52-53,55-61H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,32-31-,36-27-,37-35-,45-42-,54-51-
• InChIKey: OELCWMMHCWMTMR-CUWMBDHOSA-N
• XLogP: 19.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.54
LogP ≤ 5	19.43
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-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The IUPAC name of [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (CID 165266845) is [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

What is the SMILES notation for [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The canonical SMILES for [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The InChIKey is OELCWMMHCWMTMR-CUWMBDHOSA-N. The full InChI is InChI=1S/C65H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-29,31-32,35-37,42,45,51,54,62H,4-6,8,11,13-15,17,20,22-24,30,33-34,38-41,43-44,46-50,52-53,55-61H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,32-31-,36-27-,37-35-,45-42-,54-51-.

What are the key properties of [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

[2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate has a molecular weight of 981.54 g/mol, XLogP of 19.43, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-icos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate is sourced from PubChem (CID 165266845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).