[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C59H102O6 — CID 138222817

About [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138222817) has the molecular formula C59H102O6 and a molecular weight of 907.46 g/mol. Its IUPAC name is [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138222817
• Molecular Formula: C59H102O6
• Molecular Weight: 907.46 g/mol
• Exact Mass: 906.77
• IUPAC Name: [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26,30-32,34,56H,4-6,8-9,11-14,17,20-23,25,27-29,33,35-55H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,32-30-,34-31-
• InChIKey: NUKCAZHYXNMEHM-DNZXKGSVSA-N
• XLogP: 18.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.46
LogP ≤ 5	18.21
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)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138222817) is [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is NUKCAZHYXNMEHM-DNZXKGSVSA-N. The full InChI is InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26,30-32,34,56H,4-6,8-9,11-14,17,20-23,25,27-29,33,35-55H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,32-30-,34-31-.

What are the key properties of [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 907.46 g/mol, XLogP of 18.21, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138222817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).