[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C58H96O6 — CID 138183195

About [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138183195) has the molecular formula C58H96O6 and a molecular weight of 889.40 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138183195
• Molecular Formula: C58H96O6
• Molecular Weight: 889.40 g/mol
• Exact Mass: 888.72
• IUPAC Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C58H96O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-30,32,55H,4-7,10,13-16,19,23-24,31,33-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,28-26-,29-27-,32-30-
• InChIKey: JAYAKCOGUQEDPB-LQEXSBDDSA-N
• XLogP: 17.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.40
LogP ≤ 5	17.37
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-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138183195) is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

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

The canonical SMILES for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CC.

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

The InChIKey is JAYAKCOGUQEDPB-LQEXSBDDSA-N. The full InChI is InChI=1S/C58H96O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-30,32,55H,4-7,10,13-16,19,23-24,31,33-54H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,28-26-,29-27-,32-30-.

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

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 889.40 g/mol, XLogP of 17.37, 46 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-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138183195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).