5-oxo-EPA

C₂₀H₂₈O₃ — CID 102164179

About 5-oxo-EPA

5-oxo-EPA (PubChem CID 102164179) has the molecular formula C₂₀H₂₈O₃ and a molecular weight of 316.44 g/mol. Its IUPAC name is (6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoic acid.

Molecular Properties

• Compound Name: 5-oxo-EPA
• PubChem CID: 102164179
• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.44 g/mol
• Exact Mass: 316.20
• IUPAC Name: (6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
• InChI: InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+
• InChIKey: KVLNCELNGBMHDX-FCWZHQICSA-N
• XLogP: 5.17
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.44
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-oxo-EPA?

The IUPAC name of 5-oxo-EPA (CID 102164179) is (6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoic acid.

What is the SMILES notation for 5-oxo-EPA?

The canonical SMILES for 5-oxo-EPA is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O.

What is the InChIKey of 5-oxo-EPA?

The InChIKey is KVLNCELNGBMHDX-FCWZHQICSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+.

What are the key properties of 5-oxo-EPA?

5-oxo-EPA has a molecular weight of 316.44 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-EPA is sourced from PubChem (CID 102164179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102164179 — identifiers, structure, computed properties (public domain)

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