2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

C77H140O6 — CID 165202354

About 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (PubChem CID 165202354) has the molecular formula C77H140O6 and a molecular weight of 1161.96 g/mol. Its IUPAC name is 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

Molecular Properties

• Compound Name: 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
• PubChem CID: 165202354
• Molecular Formula: C77H140O6
• Molecular Weight: 1161.96 g/mol
• Exact Mass: 1161.06
• IUPAC Name: 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-47-43-33-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-42-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,34-35,37-38,74H,4-6,8-9,11-15,17-18,20-24,26-27,29-33,36,39-73H2,1-3H3/b10-7-,19-16-,28-25-,35-34-,38-37-
• InChIKey: DHZGOVDARHBGRK-AFGCCGKFSA-N
• XLogP: 25.45
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.96
LogP ≤ 5	25.45
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(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The IUPAC name of 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (CID 165202354) is 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

What is the SMILES notation for 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The canonical SMILES for 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The InChIKey is DHZGOVDARHBGRK-AFGCCGKFSA-N. The full InChI is InChI=1S/C77H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-47-43-33-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-42-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,34-35,37-38,74H,4-6,8-9,11-15,17-18,20-24,26-27,29-33,36,39-73H2,1-3H3/b10-7-,19-16-,28-25-,35-34-,38-37-.

What are the key properties of 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate has a molecular weight of 1161.96 g/mol, XLogP of 25.45, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(docosanoyloxy)propyl (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate is sourced from PubChem (CID 165202354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).