[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate

C56H94O6 — CID 134749833

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate (PubChem CID 134749833) has the molecular formula C56H94O6 and a molecular weight of 863.36 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate
• PubChem CID: 134749833
• Molecular Formula: C56H94O6
• Molecular Weight: 863.36 g/mol
• Exact Mass: 862.71
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,28-31,33,35,38,41,53H,4-8,10-11,13-14,16-17,19-20,22-23,25-27,32,34,36-37,39-40,42-52H2,1-3H3/b12-9+,18-15+,24-21+,29-28+,33-30+,35-31+,41-38+
• InChIKey: MKWNAKIDGHRBRE-VSPDMXEASA-N
• XLogP: 16.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.36
LogP ≤ 5	16.81
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate (CID 134749833) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate?

The InChIKey is MKWNAKIDGHRBRE-VSPDMXEASA-N. The full InChI is InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,28-31,33,35,38,41,53H,4-8,10-11,13-14,16-17,19-20,22-23,25-27,32,34,36-37,39-40,42-52H2,1-3H3/b12-9+,18-15+,24-21+,29-28+,33-30+,35-31+,41-38+.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate has a molecular weight of 863.36 g/mol, XLogP of 16.81, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (E)-henicos-9-enoate is sourced from PubChem (CID 134749833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).