[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

C69H116O6 — CID 165272601

About [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 165272601) has the molecular formula C69H116O6 and a molecular weight of 1041.68 g/mol. Its IUPAC name is [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 165272601
• Molecular Formula: C69H116O6
• Molecular Weight: 1041.68 g/mol
• Exact Mass: 1040.88
• IUPAC Name: [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C69H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-38-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-22,25-27,29-31,33-34,40,42,45,66H,4-7,9-10,12-16,19,23-24,28,32,35-39,41,43-44,46-65H2,1-3H3/b11-8-,20-17-,21-18-,25-22-,29-26-,31-30-,34-33-,40-27-,45-42-
• InChIKey: PBVPSVPAXUPMRU-JFKVHQBISA-N
• XLogP: 21.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.68
LogP ≤ 5	21.43
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 165272601) is [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

What is the SMILES notation for [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The canonical SMILES for [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The InChIKey is PBVPSVPAXUPMRU-JFKVHQBISA-N. The full InChI is InChI=1S/C69H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-38-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-22,25-27,29-31,33-34,40,42,45,66H,4-7,9-10,12-16,19,23-24,28,32,35-39,41,43-44,46-65H2,1-3H3/b11-8-,20-17-,21-18-,25-22-,29-26-,31-30-,34-33-,40-27-,45-42-.

What are the key properties of [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 1041.68 g/mol, XLogP of 21.43, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 165272601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).