[2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate

C51H84O6 — CID 138126576

About [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate

[2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate (PubChem CID 138126576) has the molecular formula C51H84O6 and a molecular weight of 793.23 g/mol. Its IUPAC name is [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate
• PubChem CID: 138126576
• Molecular Formula: C51H84O6
• Molecular Weight: 793.23 g/mol
• Exact Mass: 792.63
• IUPAC Name: [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C51H84O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,24,26-30,48H,4-6,8-9,11-12,14,17,20-21,23,25,31-47H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,26-24-,29-28-,30-27-
• InChIKey: BHPABPYTYZEMDQ-UGBNGVFCSA-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-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate?

The IUPAC name of [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate (CID 138126576) is [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate.

What is the SMILES notation for [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate?

The canonical SMILES for [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate?

The InChIKey is BHPABPYTYZEMDQ-UGBNGVFCSA-N. The full InChI is InChI=1S/C51H84O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,24,26-30,48H,4-6,8-9,11-12,14,17,20-21,23,25,31-47H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,26-24-,29-28-,30-27-.

What are the key properties of [2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate?

[2-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate 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-[(Z)-heptadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate is sourced from PubChem (CID 138126576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).