[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C55H92O6 — CID 138301328

About [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138301328) has the molecular formula C55H92O6 and a molecular weight of 849.33 g/mol. Its IUPAC name is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138301328
• Molecular Formula: C55H92O6
• Molecular Weight: 849.33 g/mol
• Exact Mass: 848.69
• IUPAC Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C55H92O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-26-24-22-20-17-14-11-8-5-2/h9,12,16,18-19,21,23,25-30,35,52H,4-8,10-11,13-15,17,20,22,24,31-34,36-51H2,1-3H3/b12-9-,19-16-,23-21-,27-25-,29-26-,30-28-,35-18-
• InChIKey: XXDDMKUHBJCNGO-JLPYTZCUSA-N
• XLogP: 16.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.33
LogP ≤ 5	16.42
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-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138301328) is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is XXDDMKUHBJCNGO-JLPYTZCUSA-N. The full InChI is InChI=1S/C55H92O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-26-24-22-20-17-14-11-8-5-2/h9,12,16,18-19,21,23,25-30,35,52H,4-8,10-11,13-15,17,20,22,24,31-34,36-51H2,1-3H3/b12-9-,19-16-,23-21-,27-25-,29-26-,30-28-,35-18-.

What are the key properties of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 849.33 g/mol, XLogP of 16.42, 44 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-[(Z)-nonadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138301328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).