2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate

C64H120O6 — CID 138157149

About 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate

2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138157149) has the molecular formula C64H120O6 and a molecular weight of 985.66 g/mol. Its IUPAC name is 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138157149
• Molecular Formula: C64H120O6
• Molecular Weight: 985.66 g/mol
• Exact Mass: 984.91
• IUPAC Name: 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CCCCCCCCC/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h28,31,34,36,61H,4-27,29-30,32-33,35,37-60H2,1-3H3/b31-28-,36-34-
• InChIKey: FYDRLOBTBIAQEB-ZKMFWWTRSA-N
• XLogP: 21.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.66
LogP ≤ 5	21.05
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 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate (CID 138157149) is 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate is CCCCCCCCC/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is FYDRLOBTBIAQEB-ZKMFWWTRSA-N. The full InChI is InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h28,31,34,36,61H,4-27,29-30,32-33,35,37-60H2,1-3H3/b31-28-,36-34-.

What are the key properties of 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate?

2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 985.66 g/mol, XLogP of 21.05, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(icosanoyloxy)propyl (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138157149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).