[3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate

C58H108O6 — CID 138303643

About [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate

[3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate (PubChem CID 138303643) has the molecular formula C58H108O6 and a molecular weight of 901.50 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate
• PubChem CID: 138303643
• Molecular Formula: C58H108O6
• Molecular Weight: 901.50 g/mol
• Exact Mass: 900.81
• IUPAC Name: [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(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)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h17,20,23,26,55H,4-16,18-19,21-22,24-25,27-54H2,1-3H3/b20-17-,26-23-
• InChIKey: YEHHNKCQPHNKEA-HOBSEUSFSA-N
• XLogP: 18.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.50
LogP ≤ 5	18.71
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate (CID 138303643) is [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate is CCCCC/C=C\C=C/CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate?

The InChIKey is YEHHNKCQPHNKEA-HOBSEUSFSA-N. The full InChI is InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(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)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h17,20,23,26,55H,4-16,18-19,21-22,24-25,27-54H2,1-3H3/b20-17-,26-23-.

What are the key properties of [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate?

[3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate has a molecular weight of 901.50 g/mol, XLogP of 18.71, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138303643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).