[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate

C60H104O6 — CID 134723356

About [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate (PubChem CID 134723356) has the molecular formula C60H104O6 and a molecular weight of 921.49 g/mol. Its IUPAC name is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate
• PubChem CID: 134723356
• Molecular Formula: C60H104O6
• Molecular Weight: 921.49 g/mol
• Exact Mass: 920.78
• IUPAC Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCCC
• InChI: InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,28,32,34,37,40,43,57H,4-8,10-11,13-14,16-17,19-20,22-23,25-27,29-31,33,35-36,38-39,41-42,44-56H2,1-3H3/b12-9+,18-15+,24-21+,32-28+,37-34+,43-40+
• InChIKey: CCRSZXPACMNNLL-DUEGWNQNSA-N
• XLogP: 18.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.49
LogP ≤ 5	18.60
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-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate?

The IUPAC name of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate (CID 134723356) is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate.

What is the SMILES notation for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate?

The canonical SMILES for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCCC.

What is the InChIKey of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate?

The InChIKey is CCRSZXPACMNNLL-DUEGWNQNSA-N. The full InChI is InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,28,32,34,37,40,43,57H,4-8,10-11,13-14,16-17,19-20,22-23,25-27,29-31,33,35-36,38-39,41-42,44-56H2,1-3H3/b12-9+,18-15+,24-21+,32-28+,37-34+,43-40+.

What are the key properties of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate?

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate has a molecular weight of 921.49 g/mol, XLogP of 18.60, 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-[(E)-nonadec-9-enoyl]oxypropyl] docosanoate is sourced from PubChem (CID 134723356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).