[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

C51H80O6 — CID 138268959

About [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 138268959) has the molecular formula C51H80O6 and a molecular weight of 789.19 g/mol. Its IUPAC name is [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138268959
• Molecular Formula: C51H80O6
• Molecular Weight: 789.19 g/mol
• Exact Mass: 788.60
• IUPAC Name: [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C51H80O6/c1-4-7-10-13-16-19-22-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-23-20-17-14-11-8-5-2/h7-8,10-11,15-21,24-25,27-28,30,35,38,48H,4-6,9,12-14,22-23,26,29,31-34,36-37,39-47H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,25-24-,28-21-,30-27-,38-35-
• InChIKey: UATHSMHAXKPZHV-SILDCISASA-N
• XLogP: 14.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.19
LogP ≤ 5	14.41
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-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (CID 138268959) is [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCC/C=C\C/C=C\CC.

What is the InChIKey of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The InChIKey is UATHSMHAXKPZHV-SILDCISASA-N. The full InChI is InChI=1S/C51H80O6/c1-4-7-10-13-16-19-22-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-23-20-17-14-11-8-5-2/h7-8,10-11,15-21,24-25,27-28,30,35,38,48H,4-6,9,12-14,22-23,26,29,31-34,36-37,39-47H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,25-24-,28-21-,30-27-,38-35-.

What are the key properties of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 789.19 g/mol, XLogP of 14.41, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138268959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).