[2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C62H108O6 — CID 138247465

About [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138247465) has the molecular formula C62H108O6 and a molecular weight of 949.54 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138247465
• Molecular Formula: C62H108O6
• Molecular Weight: 949.54 g/mol
• Exact Mass: 948.81
• IUPAC Name: [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,31,33,36,39,45,48,59H,4-6,8-9,11-15,17-18,20-24,26,28-30,32,34-35,37-38,40-44,46-47,49-58H2,1-3H3/b10-7-,19-16-,27-25-,33-31-,39-36-,48-45-
• InChIKey: QSYUQAWJYAPJNO-MMPONBTFSA-N
• XLogP: 19.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.54
LogP ≤ 5	19.38
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-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138247465) is [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is QSYUQAWJYAPJNO-MMPONBTFSA-N. The full InChI is InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,31,33,36,39,45,48,59H,4-6,8-9,11-15,17-18,20-24,26,28-30,32,34-35,37-38,40-44,46-47,49-58H2,1-3H3/b10-7-,19-16-,27-25-,33-31-,39-36-,48-45-.

What are the key properties of [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 949.54 g/mol, XLogP of 19.38, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138247465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).