(2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate

C73H138O6 — CID 165210387

About (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate

(2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate (PubChem CID 165210387) has the molecular formula C73H138O6 and a molecular weight of 1111.90 g/mol. Its IUPAC name is (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate.

Molecular Properties

• Compound Name: (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate
• PubChem CID: 165210387
• Molecular Formula: C73H138O6
• Molecular Weight: 1111.90 g/mol
• Exact Mass: 1111.05
• IUPAC Name: (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H138O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-5-2/h22,25,30-31,70H,4-21,23-24,26-29,32-69H2,1-3H3/b25-22-,31-30-
• InChIKey: FOLUNQAOXRZVAS-FJJVQVSESA-N
• XLogP: 24.56
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.90
LogP ≤ 5	24.56
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-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate?

The IUPAC name of (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate (CID 165210387) is (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate.

What is the SMILES notation for (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate?

The canonical SMILES for (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate?

The InChIKey is FOLUNQAOXRZVAS-FJJVQVSESA-N. The full InChI is InChI=1S/C73H138O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-5-2/h22,25,30-31,70H,4-21,23-24,26-29,32-69H2,1-3H3/b25-22-,31-30-.

What are the key properties of (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate?

(2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate has a molecular weight of 1111.90 g/mol, XLogP of 24.56, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-icosanoyloxy-3-octadecanoyloxypropyl) (21Z,24Z)-dotriaconta-21,24-dienoate is sourced from PubChem (CID 165210387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).