Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate

C₁₇H₂₀O₄ — CID 146653275

About Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate

Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate (PubChem CID 146653275) has the molecular formula C₁₇H₂₀O₄ and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate.

Molecular Properties

• Compound Name: Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate
• PubChem CID: 146653275
• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.14
• IUPAC Name: methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate
• SMILES: COC(=O)CC(=O)CCOC/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C17H20O4/c1-20-17(19)14-16(18)11-13-21-12-7-3-6-10-15-8-4-2-5-9-15/h2-10H,11-14H2,1H3/b7-3+,10-6+
• InChIKey: YUGZJTSHXHSECS-ASVGJQBISA-N
• XLogP: 2.79
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.34
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate?

The IUPAC name of Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate (CID 146653275) is methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate.

What is the SMILES notation for Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate?

The canonical SMILES for Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate is COC(=O)CC(=O)CCOC/C=C/C=C/c1ccccc1.

What is the InChIKey of Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate?

The InChIKey is YUGZJTSHXHSECS-ASVGJQBISA-N. The full InChI is InChI=1S/C17H20O4/c1-20-17(19)14-16(18)11-13-21-12-7-3-6-10-15-8-4-2-5-9-15/h2-10H,11-14H2,1H3/b7-3+,10-6+.

What are the key properties of Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate?

Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate has a molecular weight of 288.34 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-oxo-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]pentanoate is sourced from PubChem (CID 146653275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146653275 — identifiers, structure, computed properties (public domain)

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