[2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate

C54H100O6 — CID 134776337

About [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate

[2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate (PubChem CID 134776337) has the molecular formula C54H100O6 and a molecular weight of 845.39 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate
• PubChem CID: 134776337
• Molecular Formula: C54H100O6
• Molecular Weight: 845.39 g/mol
• Exact Mass: 844.75
• IUPAC Name: [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h28,31,37,40,51H,4-27,29-30,32-36,38-39,41-50H2,1-3H3/b31-28+,40-37+
• InChIKey: WMICJVFQGVJYAV-LTKGEVCFSA-N
• XLogP: 17.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.39
LogP ≤ 5	17.15
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-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate (CID 134776337) is [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate is CCCCCCCC/C=C/C/C=C/CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate?

The InChIKey is WMICJVFQGVJYAV-LTKGEVCFSA-N. The full InChI is InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h28,31,37,40,51H,4-27,29-30,32-36,38-39,41-50H2,1-3H3/b31-28+,40-37+.

What are the key properties of [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate?

[2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate has a molecular weight of 845.39 g/mol, XLogP of 17.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 134776337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).