2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate

C59H110O6 — CID 165231947

About 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate

2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 165231947) has the molecular formula C59H110O6 and a molecular weight of 915.52 g/mol. Its IUPAC name is 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 165231947
• Molecular Formula: C59H110O6
• Molecular Weight: 915.52 g/mol
• Exact Mass: 914.83
• IUPAC Name: 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h22,25,27-28,56H,4-21,23-24,26,29-55H2,1-3H3/b25-22-,28-27-
• InChIKey: IWCIAMBGPCSKTI-YEAYCDIOSA-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 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate (CID 165231947) is 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is IWCIAMBGPCSKTI-YEAYCDIOSA-N. The full InChI is InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h22,25,27-28,56H,4-21,23-24,26,29-55H2,1-3H3/b25-22-,28-27-.

What are the key properties of 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate?

2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate 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 2,3-di(hexadecanoyloxy)propyl (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 165231947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).