[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate

C59H102O6 — CID 138315669

About [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate (PubChem CID 138315669) has the molecular formula C59H102O6 and a molecular weight of 907.46 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138315669
• Molecular Formula: C59H102O6
• Molecular Weight: 907.46 g/mol
• Exact Mass: 906.77
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h11,14,17,20,23,25,27-31,34,56H,4-10,12-13,15-16,18-19,21-22,24,26,32-33,35-55H2,1-3H3/b14-11-,20-17-,25-23-,29-27-,30-28-,34-31-
• InChIKey: ZPRUKLYXYWOYQQ-PYADTPJUSA-N
• XLogP: 18.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.46
LogP ≤ 5	18.21
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 [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate (CID 138315669) is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate?

The InChIKey is ZPRUKLYXYWOYQQ-PYADTPJUSA-N. The full InChI is InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h11,14,17,20,23,25,27-31,34,56H,4-10,12-13,15-16,18-19,21-22,24,26,32-33,35-55H2,1-3H3/b14-11-,20-17-,25-23-,29-27-,30-28-,34-31-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate?

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate has a molecular weight of 907.46 g/mol, XLogP of 18.21, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-tridecanoyloxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138315669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).