[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate

C71H120O6 — CID 165188728

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate (PubChem CID 165188728) has the molecular formula C71H120O6 and a molecular weight of 1069.73 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
• PubChem CID: 165188728
• Molecular Formula: C71H120O6
• Molecular Weight: 1069.73 g/mol
• Exact Mass: 1068.91
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C71H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-26,28-30,45,48,54,57,68H,4-7,10,13-16,19,23-24,27,31-44,46-47,49-53,55-56,58-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,28-26-,30-29-,48-45-,57-54-
• InChIKey: BFVWCLBACJPFSZ-RAZRRPGYSA-N
• XLogP: 22.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.73
LogP ≤ 5	22.21
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 [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate (CID 165188728) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

The InChIKey is BFVWCLBACJPFSZ-RAZRRPGYSA-N. The full InChI is InChI=1S/C71H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-26,28-30,45,48,54,57,68H,4-7,10,13-16,19,23-24,27,31-44,46-47,49-53,55-56,58-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,28-26-,30-29-,48-45-,57-54-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate has a molecular weight of 1069.73 g/mol, XLogP of 22.21, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate is sourced from PubChem (CID 165188728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).