[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C54H86O6 — CID 138171367

About [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138171367) has the molecular formula C54H86O6 and a molecular weight of 831.28 g/mol. Its IUPAC name is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138171367
• Molecular Formula: C54H86O6
• Molecular Weight: 831.28 g/mol
• Exact Mass: 830.64
• IUPAC Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C54H86O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-24-22-20-17-14-11-8-5-2/h9-10,12-13,16-27,29,34,51H,4-8,11,14-15,28,30-33,35-50H2,1-3H3/b12-9-,13-10-,19-16-,20-17-,23-21-,24-22-,26-25-,29-27-,34-18-
• InChIKey: HQPBVPPHVVAIPA-BLNIEOSJSA-N
• XLogP: 15.58
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.28
LogP ≤ 5	15.58
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138171367) is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is HQPBVPPHVVAIPA-BLNIEOSJSA-N. The full InChI is InChI=1S/C54H86O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-24-22-20-17-14-11-8-5-2/h9-10,12-13,16-27,29,34,51H,4-8,11,14-15,28,30-33,35-50H2,1-3H3/b12-9-,13-10-,19-16-,20-17-,23-21-,24-22-,26-25-,29-27-,34-18-.

What are the key properties of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 831.28 g/mol, XLogP of 15.58, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138171367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).