[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate

C53H82O6 — CID 134758206

About [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate

[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate (PubChem CID 134758206) has the molecular formula C53H82O6 and a molecular weight of 815.23 g/mol. Its IUPAC name is [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate.

Molecular Properties

• Compound Name: [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate
• PubChem CID: 134758206
• Molecular Formula: C53H82O6
• Molecular Weight: 815.23 g/mol
• Exact Mass: 814.61
• IUPAC Name: [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C53H82O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,15-21,24-30,50H,4-6,13-14,22-23,31-49H2,1-3H3/b10-7+,11-8+,12-9+,18-15+,19-16+,20-17+,24-21+,28-25+,29-26+,30-27+
• InChIKey: PJPAVVCUUXSRAH-XWKQVNJFSA-N
• XLogP: 14.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.23
LogP ≤ 5	14.97
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-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate?

The IUPAC name of [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate (CID 134758206) is [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate.

What is the SMILES notation for [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate?

The canonical SMILES for [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate?

The InChIKey is PJPAVVCUUXSRAH-XWKQVNJFSA-N. The full InChI is InChI=1S/C53H82O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,15-21,24-30,50H,4-6,13-14,22-23,31-49H2,1-3H3/b10-7+,11-8+,12-9+,18-15+,19-16+,20-17+,24-21+,28-25+,29-26+,30-27+.

What are the key properties of [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate?

[2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate has a molecular weight of 815.23 g/mol, XLogP of 14.97, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] (8E,11E,14E)-heptadeca-8,11,14-trienoate is sourced from PubChem (CID 134758206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).