[3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C59H94O6 — CID 138226385

About [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138226385) has the molecular formula C59H94O6 and a molecular weight of 899.39 g/mol. Its IUPAC name is [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138226385
• Molecular Formula: C59H94O6
• Molecular Weight: 899.39 g/mol
• Exact Mass: 898.71
• IUPAC Name: [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC
• InChI: InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,22,25-30,32-33,35-36,38,44,47,56H,4-7,9-10,12-15,18,21,23-24,31,34,37,39-43,45-46,48-55H2,1-3H3/b11-8-,19-16-,20-17-,25-22-,28-26-,29-27-,32-30-,36-33-,38-35-,47-44-
• InChIKey: OFIHWNPITWFZKS-ABWPLCBLSA-N
• XLogP: 17.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.39
LogP ≤ 5	17.31
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-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138226385) is [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC.

What is the InChIKey of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is OFIHWNPITWFZKS-ABWPLCBLSA-N. The full InChI is InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,22,25-30,32-33,35-36,38,44,47,56H,4-7,9-10,12-15,18,21,23-24,31,34,37,39-43,45-46,48-55H2,1-3H3/b11-8-,19-16-,20-17-,25-22-,28-26-,29-27-,32-30-,36-33-,38-35-,47-44-.

What are the key properties of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 899.39 g/mol, XLogP of 17.31, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-7-enoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138226385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).