[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

C76H140O6 — CID 165319608

About [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (PubChem CID 165319608) has the molecular formula C76H140O6 and a molecular weight of 1149.95 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• PubChem CID: 165319608
• Molecular Formula: C76H140O6
• Molecular Weight: 1149.95 g/mol
• Exact Mass: 1149.06
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-31-29-26-23-20-17-14-11-8-5-2/h22,25,27,29-32,47,73H,4-21,23-24,26,28,33-46,48-72H2,1-3H3/b25-22-,31-29-,32-30-,47-27-
• InChIKey: WZQASAVLAUGPJM-ZGAJXTSESA-N
• XLogP: 25.28
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.95
LogP ≤ 5	25.28
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-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (CID 165319608) is [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

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

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

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

The InChIKey is WZQASAVLAUGPJM-ZGAJXTSESA-N. The full InChI is InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-31-29-26-23-20-17-14-11-8-5-2/h22,25,27,29-32,47,73H,4-21,23-24,26,28,33-46,48-72H2,1-3H3/b25-22-,31-29-,32-30-,47-27-.

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

[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate has a molecular weight of 1149.95 g/mol, XLogP of 25.28, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is sourced from PubChem (CID 165319608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).