[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

C59H90O6 — CID 138200178

About [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 138200178) has the molecular formula C59H90O6 and a molecular weight of 895.36 g/mol. Its IUPAC name is [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 138200178
• Molecular Formula: C59H90O6
• Molecular Weight: 895.36 g/mol
• Exact Mass: 894.67
• IUPAC Name: [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C59H90O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h7-13,16-22,25,27-32,34-35,37,56H,4-6,14-15,23-24,26,33,36,38-55H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-18-,22-19-,28-25-,30-29+,32-31-,34-27-,37-35-
• InChIKey: LBXAMMAVOZJRPM-HXEJWXRUSA-N
• XLogP: 16.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.36
LogP ≤ 5	16.86
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-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 138200178) is [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

What is the SMILES notation for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The InChIKey is LBXAMMAVOZJRPM-HXEJWXRUSA-N. The full InChI is InChI=1S/C59H90O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h7-13,16-22,25,27-32,34-35,37,56H,4-6,14-15,23-24,26,33,36,38-55H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-18-,22-19-,28-25-,30-29+,32-31-,34-27-,37-35-.

What are the key properties of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 895.36 g/mol, XLogP of 16.86, 43 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-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 138200178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).