[2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C56H92O6 — CID 134736801

About [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134736801) has the molecular formula C56H92O6 and a molecular weight of 861.35 g/mol. Its IUPAC name is [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134736801
• Molecular Formula: C56H92O6
• Molecular Weight: 861.35 g/mol
• Exact Mass: 860.69
• IUPAC Name: [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h8-9,11-12,15,17-18,20-21,24-25,27,29,32,37,40,53H,4-7,10,13-14,16,19,22-23,26,28,30-31,33-36,38-39,41-52H2,1-3H3/b11-8+,12-9+,18-15+,20-17+,24-21+,27-25+,32-29+,40-37+
• InChIKey: HWAIOLABFTWCIM-DVGZCCGCSA-N
• XLogP: 16.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.35
LogP ≤ 5	16.59
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-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134736801) is [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is HWAIOLABFTWCIM-DVGZCCGCSA-N. The full InChI is InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h8-9,11-12,15,17-18,20-21,24-25,27,29,32,37,40,53H,4-7,10,13-14,16,19,22-23,26,28,30-31,33-36,38-39,41-52H2,1-3H3/b11-8+,12-9+,18-15+,20-17+,24-21+,27-25+,32-29+,40-37+.

What are the key properties of [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 861.35 g/mol, XLogP of 16.59, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134736801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).