[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate

C61H104O6 — CID 134750726

About [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate (PubChem CID 134750726) has the molecular formula C61H104O6 and a molecular weight of 933.50 g/mol. Its IUPAC name is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate
• PubChem CID: 134750726
• Molecular Formula: C61H104O6
• Molecular Weight: 933.50 g/mol
• Exact Mass: 932.78
• IUPAC Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-25,35,38,41,44,58H,4-8,10-11,13-14,17,20,23,26-34,36-37,39-40,42-43,45-57H2,1-3H3/b12-9+,18-15+,19-16+,24-21+,25-22+,38-35+,44-41+
• InChIKey: MTJUUQOEZWFMGB-XDIDLNBVSA-N
• XLogP: 18.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.50
LogP ≤ 5	18.76
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate?

The IUPAC name of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate (CID 134750726) is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate.

What is the SMILES notation for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate?

The canonical SMILES for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate?

The InChIKey is MTJUUQOEZWFMGB-XDIDLNBVSA-N. The full InChI is InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-25,35,38,41,44,58H,4-8,10-11,13-14,17,20,23,26-34,36-37,39-40,42-43,45-57H2,1-3H3/b12-9+,18-15+,19-16+,24-21+,25-22+,38-35+,44-41+.

What are the key properties of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate?

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate has a molecular weight of 933.50 g/mol, XLogP of 18.76, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-icosanoyloxypropyl] (14E,16E)-docosa-14,16-dienoate is sourced from PubChem (CID 134750726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).