[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate

C76H140O6 — CID 165267520

About [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate (PubChem CID 165267520) has the molecular formula C76H140O6 and a molecular weight of 1149.95 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate
• PubChem CID: 165267520
• Molecular Formula: C76H140O6
• Molecular Weight: 1149.95 g/mol
• Exact Mass: 1149.06
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-33-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-42-32-29-26-23-20-17-14-11-8-5-2/h22,25-26,29-31,33-34,73H,4-21,23-24,27-28,32,35-72H2,1-3H3/b25-22-,29-26-,33-30-,34-31-
• InChIKey: OHFXVXSVUPHLMO-INGUGCIVSA-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)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate (CID 165267520) is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

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

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-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)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] (19Z,22Z)-triaconta-19,22-dienoate is sourced from PubChem (CID 165267520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).