[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C51H84O6 — CID 138156936

About [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138156936) has the molecular formula C51H84O6 and a molecular weight of 793.23 g/mol. Its IUPAC name is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138156936
• Molecular Formula: C51H84O6
• Molecular Weight: 793.23 g/mol
• Exact Mass: 792.63
• IUPAC Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C51H84O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,24,26,30-31,34,36,39,48H,4-8,10-11,13-15,17,20,23,25,27-29,32-33,35,37-38,40-47H2,1-3H3/b12-9-,19-16-,21-18-,24-22-,30-26-,34-31-,39-36-
• InChIKey: FXNBCXITXVLLGT-AFUFYZJDSA-N
• XLogP: 14.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.23
LogP ≤ 5	14.86
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-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138156936) is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is FXNBCXITXVLLGT-AFUFYZJDSA-N. The full InChI is InChI=1S/C51H84O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,24,26,30-31,34,36,39,48H,4-8,10-11,13-15,17,20,23,25,27-29,32-33,35,37-38,40-47H2,1-3H3/b12-9-,19-16-,21-18-,24-22-,30-26-,34-31-,39-36-.

What are the key properties of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 793.23 g/mol, XLogP of 14.86, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138156936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).