(E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid

C27H36O6 — CID 118562744

About (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid

(E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid (PubChem CID 118562744) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid
• PubChem CID: 118562744
• Molecular Formula: C27H36O6
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.25
• IUPAC Name: (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCCOC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C27H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)32-23-24-33-27(31)22-21-25(28)29/h3-4,6-7,9-10,12-13,15-16,18-19,21-22H,2,5,8,11,14,17,20,23-24H2,1H3,(H,28,29)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21+
• InChIKey: JQXAOUOJPSXRBF-YNVQXKFISA-N
• XLogP: 5.80
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid (CID 118562744) is (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCCOC(=O)/C=C/C(=O)O.

What is the InChIKey of (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid?

The InChIKey is JQXAOUOJPSXRBF-YNVQXKFISA-N. The full InChI is InChI=1S/C27H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)32-23-24-33-27(31)22-21-25(28)29/h3-4,6-7,9-10,12-13,15-16,18-19,21-22H,2,5,8,11,14,17,20,23-24H2,1H3,(H,28,29)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21+.

What are the key properties of (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid?

(E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid has a molecular weight of 456.58 g/mol, XLogP of 5.80, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 118562744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).