2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

C67H112O6 — CID 165190405

About 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (PubChem CID 165190405) has the molecular formula C67H112O6 and a molecular weight of 1013.63 g/mol. Its IUPAC name is 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• PubChem CID: 165190405
• Molecular Formula: C67H112O6
• Molecular Weight: 1013.63 g/mol
• Exact Mass: 1012.85
• IUPAC Name: 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-32,34,37,64H,4-7,10,13-16,19,23-24,28,33,35-36,38-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,30-27-,32-31-,37-34-
• InChIKey: BMMNCXUMCTUMOO-WHUWAHIDSA-N
• XLogP: 20.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.63
LogP ≤ 5	20.65
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[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The IUPAC name of 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (CID 165190405) is 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

What is the SMILES notation for 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The canonical SMILES for 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The InChIKey is BMMNCXUMCTUMOO-WHUWAHIDSA-N. The full InChI is InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-32,34,37,64H,4-7,10,13-16,19,23-24,28,33,35-36,38-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,30-27-,32-31-,37-34-.

What are the key properties of 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate has a molecular weight of 1013.63 g/mol, XLogP of 20.65, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propyl (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is sourced from PubChem (CID 165190405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).