[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate

C73H136O6 — CID 165224258

About [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate (PubChem CID 165224258) has the molecular formula C73H136O6 and a molecular weight of 1109.88 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate
• PubChem CID: 165224258
• Molecular Formula: C73H136O6
• Molecular Weight: 1109.88 g/mol
• Exact Mass: 1109.03
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C73H136O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-31-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,32,44,70H,4-25,28,31,33-43,45-69H2,1-3H3/b29-26-,32-30-,44-27-
• InChIKey: HRKNFRHWBLWKPX-DIXWAKPLSA-N
• XLogP: 24.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.88
LogP ≤ 5	24.34
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)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate (CID 165224258) is [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate?

The InChIKey is HRKNFRHWBLWKPX-DIXWAKPLSA-N. The full InChI is InChI=1S/C73H136O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-31-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,32,44,70H,4-25,28,31,33-43,45-69H2,1-3H3/b29-26-,32-30-,44-27-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate has a molecular weight of 1109.88 g/mol, XLogP of 24.34, 66 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)-octadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate is sourced from PubChem (CID 165224258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).