2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate

C73H108O6 — CID 165186558

About 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate

2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate (PubChem CID 165186558) has the molecular formula C73H108O6 and a molecular weight of 1081.66 g/mol. Its IUPAC name is 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate
• PubChem CID: 165186558
• Molecular Formula: C73H108O6
• Molecular Weight: 1081.66 g/mol
• Exact Mass: 1080.81
• IUPAC Name: 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C73H108O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-49-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-48-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-32,34-35,37-38,40-41,43-44,47-48,50,52,56,58-59,61,70H,4-6,13-15,22-24,27,30,33,36,39,42,45-46,49,51,53-55,57,60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,50-47-,52-48-,59-56-,61-58-
• InChIKey: AXJQTBMWHYNOBV-UYMCPAICSA-N
• XLogP: 21.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.66
LogP ≤ 5	21.20
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[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate?

The IUPAC name of 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate (CID 165186558) is 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate.

What is the SMILES notation for 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate?

The canonical SMILES for 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate?

The InChIKey is AXJQTBMWHYNOBV-UYMCPAICSA-N. The full InChI is InChI=1S/C73H108O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-49-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-48-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-32,34-35,37-38,40-41,43-44,47-48,50,52,56,58-59,61,70H,4-6,13-15,22-24,27,30,33,36,39,42,45-46,49,51,53-55,57,60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,50-47-,52-48-,59-56-,61-58-.

What are the key properties of 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate?

2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate has a molecular weight of 1081.66 g/mol, XLogP of 21.20, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate is sourced from PubChem (CID 165186558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).