[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate

C59H94O6 — CID 134746977

About [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate (PubChem CID 134746977) has the molecular formula C59H94O6 and a molecular weight of 899.40 g/mol. Its IUPAC name is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• PubChem CID: 134746977
• Molecular Formula: C59H94O6
• Molecular Weight: 899.40 g/mol
• Exact Mass: 898.71
• IUPAC Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC)OC(=O)CCCCC/C=C/C=C/CCCCCCCCC
• InChI: InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21-22,24-25,27-33,35-36,38-39,42,56H,4-8,10-11,13-14,16-17,19-20,23,26,34,37,40-41,43-55H2,1-3H3/b12-9+,18-15+,24-21+,25-22+,29-27+,31-28+,32-30+,36-33+,38-35+,42-39+
• InChIKey: LKNSAJQUEWDFLB-JSDRGJRISA-N
• XLogP: 17.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.40
LogP ≤ 5	17.31
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-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The IUPAC name of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate (CID 134746977) is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The canonical SMILES for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC)OC(=O)CCCCC/C=C/C=C/CCCCCCCCC.

What is the InChIKey of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The InChIKey is LKNSAJQUEWDFLB-JSDRGJRISA-N. The full InChI is InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,21-22,24-25,27-33,35-36,38-39,42,56H,4-8,10-11,13-14,16-17,19-20,23,26,34,37,40-41,43-55H2,1-3H3/b12-9+,18-15+,24-21+,25-22+,29-27+,31-28+,32-30+,36-33+,38-35+,42-39+.

What are the key properties of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate has a molecular weight of 899.40 g/mol, XLogP of 17.31, 45 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-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 134746977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).