[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate

C77H146O6 — CID 165265795

About [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate

[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate (PubChem CID 165265795) has the molecular formula C77H146O6 and a molecular weight of 1168.01 g/mol. Its IUPAC name is [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
• PubChem CID: 165265795
• Molecular Formula: C77H146O6
• Molecular Weight: 1168.01 g/mol
• Exact Mass: 1167.11
• IUPAC Name: [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C77H146O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-41-42-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-43-40-36-34-32-29-26-23-20-17-14-11-8-5-2/h30,32,34,48,74H,4-29,31,33,35-47,49-73H2,1-3H3/b34-32-,48-30-
• InChIKey: OAGMQIKATWMLFY-ICCCGAEGSA-N
• XLogP: 26.12
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 71
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.01
LogP ≤ 5	26.12
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)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate?

The IUPAC name of [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate (CID 165265795) is [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate?

The InChIKey is OAGMQIKATWMLFY-ICCCGAEGSA-N. The full InChI is InChI=1S/C77H146O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-41-42-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-43-40-36-34-32-29-26-23-20-17-14-11-8-5-2/h30,32,34,48,74H,4-29,31,33,35-47,49-73H2,1-3H3/b34-32-,48-30-.

What are the key properties of [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate?

[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate has a molecular weight of 1168.01 g/mol, XLogP of 26.12, 71 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165265795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).