[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

C59H94O6 — CID 134775119

About [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134775119) has the molecular formula C59H94O6 and a molecular weight of 899.39 g/mol. Its IUPAC name is [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134775119
• Molecular Formula: C59H94O6
• Molecular Weight: 899.39 g/mol
• Exact Mass: 898.71
• IUPAC Name: [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,31-36,40-45,56H,4-6,8-9,11-15,17-18,20-24,29-30,37-39,46-55H2,1-3H3/b10-7+,19-16+,27-25+,28-26+,34-31+,35-32+,36-33+,43-40+,44-41+,45-42+
• InChIKey: WAXMWCBELHBTEW-UWSDWKADSA-N
• XLogP: 17.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.39
LogP ≤ 5	17.31
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134775119) is [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is WAXMWCBELHBTEW-UWSDWKADSA-N. The full InChI is InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,31-36,40-45,56H,4-6,8-9,11-15,17-18,20-24,29-30,37-39,46-55H2,1-3H3/b10-7+,19-16+,27-25+,28-26+,34-31+,35-32+,36-33+,43-40+,44-41+,45-42+.

What are the key properties of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 899.39 g/mol, XLogP of 17.31, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134775119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).