[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate

C58H106O6 — CID 134739429

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate (PubChem CID 134739429) has the molecular formula C58H106O6 and a molecular weight of 899.48 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate
• PubChem CID: 134739429
• Molecular Formula: C58H106O6
• Molecular Weight: 899.48 g/mol
• Exact Mass: 898.80
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCCC
• InChI: InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-28-26-23-20-17-14-11-8-5-2/h28,30,32,35,41,44,55H,4-27,29,31,33-34,36-40,42-43,45-54H2,1-3H3/b30-28+,35-32+,44-41+
• InChIKey: IUCYPNHNARYISN-UTJWQFJJSA-N
• XLogP: 18.49
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.48
LogP ≤ 5	18.49
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-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate?

The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate (CID 134739429) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate.

What is the SMILES notation for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate?

The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate is CCCCCCCC/C=C/C/C=C/CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCCC.

What is the InChIKey of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate?

The InChIKey is IUCYPNHNARYISN-UTJWQFJJSA-N. The full InChI is InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-28-26-23-20-17-14-11-8-5-2/h28,30,32,35,41,44,55H,4-27,29,31,33-34,36-40,42-43,45-54H2,1-3H3/b30-28+,35-32+,44-41+.

What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate?

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate has a molecular weight of 899.48 g/mol, XLogP of 18.49, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 134739429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).