[3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate

C59H110O6 — CID 91869844

About [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate

[3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate (PubChem CID 91869844) has the molecular formula C59H110O6 and a molecular weight of 915.52 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate
• PubChem CID: 91869844
• Molecular Formula: C59H110O6
• Molecular Weight: 915.52 g/mol
• Exact Mass: 914.83
• IUPAC Name: [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h17,20,26,31,56H,4-16,18-19,21-25,27-30,32-55H2,1-3H3/b20-17-,31-26-
• InChIKey: PUMLPWHNOMWLFJ-SVGYEOSHSA-N
• XLogP: 19.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.52
LogP ≤ 5	19.10
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-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate (CID 91869844) is [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate?

The InChIKey is PUMLPWHNOMWLFJ-SVGYEOSHSA-N. The full InChI is InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h17,20,26,31,56H,4-16,18-19,21-25,27-30,32-55H2,1-3H3/b20-17-,31-26-.

What are the key properties of [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate?

[3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate has a molecular weight of 915.52 g/mol, XLogP of 19.10, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate is sourced from PubChem (CID 91869844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).