[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C56H94O6 — CID 138120795

About [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138120795) has the molecular formula C56H94O6 and a molecular weight of 863.36 g/mol. Its IUPAC name is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138120795
• Molecular Formula: C56H94O6
• Molecular Weight: 863.36 g/mol
• Exact Mass: 862.71
• IUPAC Name: [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h15-20,22-28,30,53H,4-14,21,29,31-52H2,1-3H3/b18-15-,19-16-,20-17-,24-22-,25-23-,27-26-,30-28-
• InChIKey: APQTYYGMWPOTCP-UXNDZWNMSA-N
• XLogP: 16.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.36
LogP ≤ 5	16.81
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 [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138120795) is [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is APQTYYGMWPOTCP-UXNDZWNMSA-N. The full InChI is InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h15-20,22-28,30,53H,4-14,21,29,31-52H2,1-3H3/b18-15-,19-16-,20-17-,24-22-,25-23-,27-26-,30-28-.

What are the key properties of [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 863.36 g/mol, XLogP of 16.81, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138120795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).