[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C52H86O6 — CID 138180784

About [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138180784) has the molecular formula C52H86O6 and a molecular weight of 807.25 g/mol. Its IUPAC name is [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138180784
• Molecular Formula: C52H86O6
• Molecular Weight: 807.25 g/mol
• Exact Mass: 806.64
• IUPAC Name: [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC
• InChI: InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h8,11,15-20,22,24-28,49H,4-7,9-10,12-14,21,23,29-48H2,1-3H3/b11-8-,18-15-,19-16-,20-17-,24-22-,26-25-,28-27-
• InChIKey: ITLXLINXGOGGNT-ACBFQVABSA-N
• XLogP: 15.25
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.25
LogP ≤ 5	15.25
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-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138180784) is [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is ITLXLINXGOGGNT-ACBFQVABSA-N. The full InChI is InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h8,11,15-20,22,24-28,49H,4-7,9-10,12-14,21,23,29-48H2,1-3H3/b11-8-,18-15-,19-16-,20-17-,24-22-,26-25-,28-27-.

What are the key properties of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 807.25 g/mol, XLogP of 15.25, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138180784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).