2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C55H88O6 — CID 134778643

About 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 134778643) has the molecular formula C55H88O6 and a molecular weight of 845.30 g/mol. Its IUPAC name is 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 134778643
• Molecular Formula: C55H88O6
• Molecular Weight: 845.30 g/mol
• Exact Mass: 844.66
• IUPAC Name: 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C55H88O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-32,34,36,38-41,43,52H,4-6,8-9,11-15,17-18,20-24,27,33,35,37,42,44-51H2,1-3H3/b10-7+,19-16+,26-25+,31-28+,32-29+,34-30+,39-36+,41-38+,43-40+
• InChIKey: XIXLLGXNNZUQMM-TXSOEXIDSA-N
• XLogP: 15.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.30
LogP ≤ 5	15.97
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-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 134778643) is 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is XIXLLGXNNZUQMM-TXSOEXIDSA-N. The full InChI is InChI=1S/C55H88O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-32,34,36,38-41,43,52H,4-6,8-9,11-15,17-18,20-24,27,33,35,37,42,44-51H2,1-3H3/b10-7+,19-16+,26-25+,31-28+,32-29+,34-30+,39-36+,41-38+,43-40+.

What are the key properties of 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 845.30 g/mol, XLogP of 15.97, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(4E,7E)-hexadeca-4,7-dienoyl]oxy]propyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 134778643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).