[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate

C77H142O6 — CID 165275074

About [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate (PubChem CID 165275074) has the molecular formula C77H142O6 and a molecular weight of 1163.98 g/mol. Its IUPAC name is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate
• PubChem CID: 165275074
• Molecular Formula: C77H142O6
• Molecular Weight: 1163.98 g/mol
• Exact Mass: 1163.08
• IUPAC Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C77H142O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-42-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,30-33,48,74H,4-17,19-20,22-26,28-29,34-47,49-73H2,1-3H3/b21-18-,32-30-,33-31-,48-27-
• InChIKey: PLOUQFVFSSBPIE-DKMWBTQDSA-N
• XLogP: 25.68
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 69
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.98
LogP ≤ 5	25.68
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 [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The IUPAC name of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate (CID 165275074) is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate.

What is the SMILES notation for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The canonical SMILES for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The InChIKey is PLOUQFVFSSBPIE-DKMWBTQDSA-N. The full InChI is InChI=1S/C77H142O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-42-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,30-33,48,74H,4-17,19-20,22-26,28-29,34-47,49-73H2,1-3H3/b21-18-,32-30-,33-31-,48-27-.

What are the key properties of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate has a molecular weight of 1163.98 g/mol, XLogP of 25.68, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165275074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).