[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate

C58H100O6 — CID 134743333

About [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate (PubChem CID 134743333) has the molecular formula C58H100O6 and a molecular weight of 893.43 g/mol. Its IUPAC name is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate.

Molecular Properties

• Compound Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate
• PubChem CID: 134743333
• Molecular Formula: C58H100O6
• Molecular Weight: 893.43 g/mol
• Exact Mass: 892.75
• IUPAC Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24-25,27,32,35,38,41,55H,4-8,10-11,13-14,16-17,19-20,22-23,26,28-31,33-34,36-37,39-40,42-54H2,1-3H3/b12-9+,18-15+,24-21+,27-25+,35-32+,41-38+
• InChIKey: KDGDDPPLQSZROD-GXCGKUHRSA-N
• XLogP: 17.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.43
LogP ≤ 5	17.82
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 [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate?

The IUPAC name of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate (CID 134743333) is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate.

What is the SMILES notation for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate?

The canonical SMILES for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate?

The InChIKey is KDGDDPPLQSZROD-GXCGKUHRSA-N. The full InChI is InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24-25,27,32,35,38,41,55H,4-8,10-11,13-14,16-17,19-20,22-23,26,28-31,33-34,36-37,39-40,42-54H2,1-3H3/b12-9+,18-15+,24-21+,27-25+,35-32+,41-38+.

What are the key properties of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate?

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate has a molecular weight of 893.43 g/mol, XLogP of 17.82, 48 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-nonadecanoyloxypropyl] (E)-icos-11-enoate is sourced from PubChem (CID 134743333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).