[2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C52H86O6 — CID 138293367

About [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138293367) has the molecular formula C52H86O6 and a molecular weight of 807.25 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138293367
• Molecular Formula: C52H86O6
• Molecular Weight: 807.25 g/mol
• Exact Mass: 806.64
• IUPAC Name: [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-30-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-20-17-14-11-8-5-2/h9,12,14,17-18,21-27,34,37,49H,4-8,10-11,13,15-16,19-20,28-33,35-36,38-48H2,1-3H3/b12-9-,17-14-,21-18-,23-22-,25-24-,27-26-,37-34-
• InChIKey: WYROHJQFAAXALS-HXYSEYEISA-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-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138293367) is [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is WYROHJQFAAXALS-HXYSEYEISA-N. The full InChI is InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-30-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-20-17-14-11-8-5-2/h9,12,14,17-18,21-27,34,37,49H,4-8,10-11,13,15-16,19-20,28-33,35-36,38-48H2,1-3H3/b12-9-,17-14-,21-18-,23-22-,25-24-,27-26-,37-34-.

What are the key properties of [2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate 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-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138293367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).