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

C57H98O6 — CID 134719530

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

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-octadecanoyloxypropyl] (E)-icos-11-enoate (PubChem CID 134719530) has the molecular formula C57H98O6 and a molecular weight of 879.40 g/mol. Its IUPAC name is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-octadecanoyloxypropyl] (E)-icos-11-enoate.

Molecular Properties

• Compound Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-octadecanoyloxypropyl] (E)-icos-11-enoate
• PubChem CID: 134719530
• Molecular Formula: C57H98O6
• Molecular Weight: 879.40 g/mol
• Exact Mass: 878.74
• IUPAC Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-octadecanoyloxypropyl] (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)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24-25,27,31,34,37,40,54H,4-8,10-11,13-14,16-17,19-20,22-23,26,28-30,32-33,35-36,38-39,41-53H2,1-3H3/b12-9+,18-15+,24-21+,27-25+,34-31+,40-37+
• InChIKey: AUCJHFYDQUMMQV-QQUGXVEJSA-N
• XLogP: 17.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.40
LogP ≤ 5	17.43
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-octadecanoyloxypropyl] (E)-icos-11-enoate?

The IUPAC name of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-octadecanoyloxypropyl] (E)-icos-11-enoate (CID 134719530) is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-octadecanoyloxypropyl] (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-octadecanoyloxypropyl] (E)-icos-11-enoate?

The canonical SMILES for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-octadecanoyloxypropyl] (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)CCCCCCCCCCCCCCCCC.

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

The InChIKey is AUCJHFYDQUMMQV-QQUGXVEJSA-N. The full InChI is InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24-25,27,31,34,37,40,54H,4-8,10-11,13-14,16-17,19-20,22-23,26,28-30,32-33,35-36,38-39,41-53H2,1-3H3/b12-9+,18-15+,24-21+,27-25+,34-31+,40-37+.

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

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-octadecanoyloxypropyl] (E)-icos-11-enoate has a molecular weight of 879.40 g/mol, XLogP of 17.43, 47 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-octadecanoyloxypropyl] (E)-icos-11-enoate is sourced from PubChem (CID 134719530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).