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

C56H90O6 — CID 138266614

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

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (PubChem CID 138266614) has the molecular formula C56H90O6 and a molecular weight of 859.33 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] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• PubChem CID: 138266614
• Molecular Formula: C56H90O6
• Molecular Weight: 859.33 g/mol
• Exact Mass: 858.67
• IUPAC Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C56H90O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,33,36,53H,4-6,13-15,22-24,29-32,34-35,37-52H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,36-33-
• InChIKey: SZKLLUITIHHBCM-NZNPUCPUSA-N
• XLogP: 16.36
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.33
LogP ≤ 5	16.36
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] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (CID 138266614) is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

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] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

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

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] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The InChIKey is SZKLLUITIHHBCM-NZNPUCPUSA-N. The full InChI is InChI=1S/C56H90O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,33,36,53H,4-6,13-15,22-24,29-32,34-35,37-52H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,36-33-.

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] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate has a molecular weight of 859.33 g/mol, XLogP of 16.36, 43 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] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate is sourced from PubChem (CID 138266614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).