[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

C77H140O6 — CID 165300309

About [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (PubChem CID 165300309) has the molecular formula C77H140O6 and a molecular weight of 1161.96 g/mol. Its IUPAC name is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• PubChem CID: 165300309
• Molecular Formula: C77H140O6
• Molecular Weight: 1161.96 g/mol
• Exact Mass: 1161.06
• IUPAC Name: [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C77H140O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-46-32-29-26-23-20-17-14-11-8-5-2/h20,22-23,25,29-33,48,74H,4-19,21,24,26-28,34-47,49-73H2,1-3H3/b23-20-,25-22-,32-29-,33-31-,48-30-
• InChIKey: UAQGBWOULLJPLA-SABIDKLWSA-N
• XLogP: 25.45
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.96
LogP ≤ 5	25.45
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The IUPAC name of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (CID 165300309) is [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

What is the SMILES notation for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The canonical SMILES for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The InChIKey is UAQGBWOULLJPLA-SABIDKLWSA-N. The full InChI is InChI=1S/C77H140O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-46-32-29-26-23-20-17-14-11-8-5-2/h20,22-23,25,29-33,48,74H,4-19,21,24,26-28,34-47,49-73H2,1-3H3/b23-20-,25-22-,32-29-,33-31-,48-30-.

What are the key properties of [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate has a molecular weight of 1161.96 g/mol, XLogP of 25.45, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is sourced from PubChem (CID 165300309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).