[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate

C60H92O6 — CID 134781075

About [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate (PubChem CID 134781075) has the molecular formula C60H92O6 and a molecular weight of 909.39 g/mol. Its IUPAC name is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (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-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate
• PubChem CID: 134781075
• Molecular Formula: C60H92O6
• Molecular Weight: 909.39 g/mol
• Exact Mass: 908.69
• IUPAC Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (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)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C60H92O6/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/h8-9,11-12,15-22,24-26,28,34,36-37,39-40,43,45,48,57H,4-7,10,13-14,23,27,29-33,35,38,41-42,44,46-47,49-56H2,1-3H3/b11-8+,12-9+,18-15+,19-16+,20-17+,24-21+,25-22+,28-26+,37-34+,39-36+,43-40+,48-45+
• InChIKey: YFVNYWWPGIBPEN-ZSXOJGABSA-N
• XLogP: 17.25
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.39
LogP ≤ 5	17.25
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-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (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-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate (CID 134781075) is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (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-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (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-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (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)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

The InChIKey is YFVNYWWPGIBPEN-ZSXOJGABSA-N. The full InChI is InChI=1S/C60H92O6/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/h8-9,11-12,15-22,24-26,28,34,36-37,39-40,43,45,48,57H,4-7,10,13-14,23,27,29-33,35,38,41-42,44,46-47,49-56H2,1-3H3/b11-8+,12-9+,18-15+,19-16+,20-17+,24-21+,25-22+,28-26+,37-34+,39-36+,43-40+,48-45+.

What are the key properties of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate?

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate has a molecular weight of 909.39 g/mol, XLogP of 17.25, 44 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-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (14E,16E)-docosa-14,16-dienoate is sourced from PubChem (CID 134781075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).