[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate

C77H146O6 — CID 165235292

About [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate

[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate (PubChem CID 165235292) has the molecular formula C77H146O6 and a molecular weight of 1168.01 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate
• PubChem CID: 165235292
• Molecular Formula: C77H146O6
• Molecular Weight: 1168.01 g/mol
• Exact Mass: 1167.11
• IUPAC Name: [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C77H146O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-49-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-26-23-20-17-14-11-8-5-2/h27,29-30,49,74H,4-26,28,31-48,50-73H2,1-3H3/b30-29-,49-27-
• InChIKey: JJIVKKHFIVNSOS-NHJFBYADSA-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 [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate?

The IUPAC name of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate (CID 165235292) is [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate.

What is the SMILES notation for [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate?

The canonical SMILES for [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate?

The InChIKey is JJIVKKHFIVNSOS-NHJFBYADSA-N. The full InChI is InChI=1S/C77H146O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-49-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-26-23-20-17-14-11-8-5-2/h27,29-30,49,74H,4-26,28,31-48,50-73H2,1-3H3/b30-29-,49-27-.

What are the key properties of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate?

[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate 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 [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate is sourced from PubChem (CID 165235292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).