[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C59H94O6 — CID 138216601

About [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138216601) has the molecular formula C59H94O6 and a molecular weight of 899.40 g/mol. Its IUPAC name is [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138216601
• Molecular Formula: C59H94O6
• Molecular Weight: 899.40 g/mol
• Exact Mass: 898.71
• IUPAC Name: [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h8-14,16-23,25,28-30,32,56H,4-7,15,24,26-27,31,33-55H2,1-3H3/b11-8-,12-9-,13-10-,17-14-,19-16-,21-18-,23-20-,25-22-,29-28-,32-30-
• InChIKey: NAVITNAJNFPKPS-DDDWLKDUSA-N
• XLogP: 17.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.40
LogP ≤ 5	17.31
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 [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138216601) is [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CC.

What is the InChIKey of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is NAVITNAJNFPKPS-DDDWLKDUSA-N. The full InChI is InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h8-14,16-23,25,28-30,32,56H,4-7,15,24,26-27,31,33-55H2,1-3H3/b11-8-,12-9-,13-10-,17-14-,19-16-,21-18-,23-20-,25-22-,29-28-,32-30-.

What are the key properties of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 899.40 g/mol, XLogP of 17.31, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138216601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).