[2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C51H84O6 — CID 138157873

About [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138157873) has the molecular formula C51H84O6 and a molecular weight of 793.23 g/mol. Its IUPAC name is [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138157873
• Molecular Formula: C51H84O6
• Molecular Weight: 793.23 g/mol
• Exact Mass: 792.63
• IUPAC Name: [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C51H84O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-20-17-14-11-8-5-2/h10,13-19,22-27,48H,4-9,11-12,20-21,28-47H2,1-3H3/b13-10-,17-14-,18-15-,19-16-,23-22-,25-24-,27-26-
• InChIKey: GAKYAHBUHGSVFU-HITRLEJWSA-N
• XLogP: 14.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.23
LogP ≤ 5	14.86
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-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138157873) is [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is GAKYAHBUHGSVFU-HITRLEJWSA-N. The full InChI is InChI=1S/C51H84O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-20-17-14-11-8-5-2/h10,13-19,22-27,48H,4-9,11-12,20-21,28-47H2,1-3H3/b13-10-,17-14-,18-15-,19-16-,23-22-,25-24-,27-26-.

What are the key properties of [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 793.23 g/mol, XLogP of 14.86, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-tetradec-9-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138157873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).