[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate

C74H138O6 — CID 165277541

About [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate (PubChem CID 165277541) has the molecular formula C74H138O6 and a molecular weight of 1123.91 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate
• PubChem CID: 165277541
• Molecular Formula: C74H138O6
• Molecular Weight: 1123.91 g/mol
• Exact Mass: 1123.05
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C74H138O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-42-31-29-26-23-20-17-14-11-8-5-2/h24,26-27,29-30,32,71H,4-23,25,28,31,33-70H2,1-3H3/b27-24-,29-26-,32-30-
• InChIKey: PVHRCIQFBRRLBT-ZNJUTYDJSA-N
• XLogP: 24.73
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.91
LogP ≤ 5	24.73
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)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate (CID 165277541) is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

The InChIKey is PVHRCIQFBRRLBT-ZNJUTYDJSA-N. The full InChI is InChI=1S/C74H138O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-42-31-29-26-23-20-17-14-11-8-5-2/h24,26-27,29-30,32,71H,4-23,25,28,31,33-70H2,1-3H3/b27-24-,29-26-,32-30-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate has a molecular weight of 1123.91 g/mol, XLogP of 24.73, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165277541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).