5-oxo-6E,8Z-tetradecadienoic acid

C₁₄H₂₂O₃ — CID 171119093

About 5-oxo-6E,8Z-tetradecadienoic acid

5-oxo-6E,8Z-tetradecadienoic acid (PubChem CID 171119093) has the molecular formula C₁₄H₂₂O₃ and a molecular weight of 238.33 g/mol. Its IUPAC name is (6E,8Z)-5-oxotetradeca-6,8-dienoic acid.

Molecular Properties

• Compound Name: 5-oxo-6E,8Z-tetradecadienoic acid
• PubChem CID: 171119093
• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.33 g/mol
• Exact Mass: 238.16
• IUPAC Name: (6E,8Z)-5-oxotetradeca-6,8-dienoic acid
• SMILES: CCCCC/C=C\C=C\C(=O)CCCC(=O)O
• InChI: InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12-14(16)17/h6-8,10H,2-5,9,11-12H2,1H3,(H,16,17)/b7-6-,10-8+
• InChIKey: CUBKHJDNGLGYAG-VAAURPRASA-N
• XLogP: 3.50
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	238.33
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-6E,8Z-tetradecadienoic acid?

The IUPAC name of 5-oxo-6E,8Z-tetradecadienoic acid (CID 171119093) is (6E,8Z)-5-oxotetradeca-6,8-dienoic acid.

What is the SMILES notation for 5-oxo-6E,8Z-tetradecadienoic acid?

The canonical SMILES for 5-oxo-6E,8Z-tetradecadienoic acid is CCCCC/C=C\C=C\C(=O)CCCC(=O)O.

What is the InChIKey of 5-oxo-6E,8Z-tetradecadienoic acid?

The InChIKey is CUBKHJDNGLGYAG-VAAURPRASA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12-14(16)17/h6-8,10H,2-5,9,11-12H2,1H3,(H,16,17)/b7-6-,10-8+.

What are the key properties of 5-oxo-6E,8Z-tetradecadienoic acid?

5-oxo-6E,8Z-tetradecadienoic acid has a molecular weight of 238.33 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-6E,8Z-tetradecadienoic acid is sourced from PubChem (CID 171119093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171119093 — identifiers, structure, computed properties (public domain)

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