[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate

C59H94O6 — CID 138305522

About [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate

[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138305522) has the molecular formula C59H94O6 and a molecular weight of 899.39 g/mol. Its IUPAC name is [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138305522
• Molecular Formula: C59H94O6
• Molecular Weight: 899.39 g/mol
• Exact Mass: 898.71
• IUPAC Name: [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CC
• InChI: InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-15,17-18,20-21,23-24,26,28-29,31,33,36,39,42,56H,4-7,10,13,16,19,22,25,27,30,32,34-35,37-38,40-41,43-55H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,23-20-,24-21-,29-28-,31-26-,36-33-,42-39-
• InChIKey: YKDYISVFJHUPSY-XAQZDNAYSA-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	899.39
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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate (CID 138305522) is [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CC.

What is the InChIKey of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate?

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

What are the key properties of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate?

[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 899.39 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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138305522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).