2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C63H100O6 — CID 132975518

About 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 132975518) has the molecular formula C63H100O6 and a molecular weight of 953.49 g/mol. Its IUPAC name is 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 132975518
• Molecular Formula: C63H100O6
• Molecular Weight: 953.49 g/mol
• Exact Mass: 952.75
• IUPAC Name: 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,34-39,43-48,60H,4-15,17,20,22-24,31-33,40-42,49-59H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-
• InChIKey: MXSSKIVWHBHDLS-QVIKVKPGSA-N
• XLogP: 18.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.49
LogP ≤ 5	18.65
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[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 132975518) is 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is MXSSKIVWHBHDLS-QVIKVKPGSA-N. The full InChI is InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,34-39,43-48,60H,4-15,17,20,22-24,31-33,40-42,49-59H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-.

What are the key properties of 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 953.49 g/mol, XLogP of 18.65, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 132975518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).