[2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate

C51H86O6 — CID 138221285

About [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate

[2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate (PubChem CID 138221285) has the molecular formula C51H86O6 and a molecular weight of 795.24 g/mol. Its IUPAC name is [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate
• PubChem CID: 138221285
• Molecular Formula: C51H86O6
• Molecular Weight: 795.24 g/mol
• Exact Mass: 794.64
• IUPAC Name: [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate
• SMILES: CC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C51H86O6/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-21,28,48H,4-6,9,12-14,22-27,29-47H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,28-21-
• InChIKey: NPKNMFMHYJJOBH-AEAXLBDZSA-N
• XLogP: 15.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.24
LogP ≤ 5	15.08
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-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

The IUPAC name of [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate (CID 138221285) is [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate.

What is the SMILES notation for [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

The canonical SMILES for [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate is CC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CC.

What is the InChIKey of [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

The InChIKey is NPKNMFMHYJJOBH-AEAXLBDZSA-N. The full InChI is InChI=1S/C51H86O6/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-21,28,48H,4-6,9,12-14,22-27,29-47H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,28-21-.

What are the key properties of [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

[2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate has a molecular weight of 795.24 g/mol, XLogP of 15.08, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate is sourced from PubChem (CID 138221285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).