[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C67H106O6 — CID 138315346

About [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 138315346) has the molecular formula C67H106O6 and a molecular weight of 1007.58 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 138315346
• Molecular Formula: C67H106O6
• Molecular Weight: 1007.58 g/mol
• Exact Mass: 1006.80
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC
• InChI: InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,23-30,32-38,40,42,45,64H,4-6,8-9,11-15,17,20,22,31,39,41,43-44,46-63H2,1-3H3/b10-7-,19-16-,21-18-,26-23-,27-24-,28-25-,32-29-,33-30-,37-34-,38-35-,40-36-,45-42-
• InChIKey: ZOSXQBBAKDHYAP-APKUSIDMSA-N
• XLogP: 19.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.58
LogP ≤ 5	19.98
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 138315346) is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is ZOSXQBBAKDHYAP-APKUSIDMSA-N. The full InChI is InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,23-30,32-38,40,42,45,64H,4-6,8-9,11-15,17,20,22,31,39,41,43-44,46-63H2,1-3H3/b10-7-,19-16-,21-18-,26-23-,27-24-,28-25-,32-29-,33-30-,37-34-,38-35-,40-36-,45-42-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 1007.58 g/mol, XLogP of 19.98, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 138315346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).