[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate

C59H100O6 — CID 138166318

About [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138166318) has the molecular formula C59H100O6 and a molecular weight of 905.44 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138166318
• Molecular Formula: C59H100O6
• Molecular Weight: 905.44 g/mol
• Exact Mass: 904.75
• IUPAC Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,28-30,36,39,56H,4-7,10,13-16,19,22-25,27,31-35,37-38,40-55H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-26-,30-29-,39-36-
• InChIKey: HATXZZJJEGBZEG-KVAOIOGWSA-N
• XLogP: 17.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.44
LogP ≤ 5	17.98
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-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate (CID 138166318) is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is HATXZZJJEGBZEG-KVAOIOGWSA-N. The full InChI is InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,28-30,36,39,56H,4-7,10,13-16,19,22-25,27,31-35,37-38,40-55H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-26-,30-29-,39-36-.

What are the key properties of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate?

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 905.44 g/mol, XLogP of 17.98, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138166318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).