Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate

C₁₂H₁₄N₂O₄ — CID 139266120

About Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate

Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate (PubChem CID 139266120) has the molecular formula C₁₂H₁₄N₂O₄ and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate.

Molecular Properties

• Compound Name: Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
• PubChem CID: 139266120
• Molecular Formula: C₁₂H₁₄N₂O₄
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.10
• IUPAC Name: ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
• SMILES: CCOC(=O)/C(C/C(=N/O)c1ccccc1)=N\O
• InChI: InChI=1S/C12H14N2O4/c1-2-18-12(15)11(14-17)8-10(13-16)9-6-4-3-5-7-9/h3-7,16-17H,2,8H2,1H3/b13-10-,14-11-
• InChIKey: IMOADAOBCFRHMQ-WGYBXSNTSA-N
• XLogP: 1.65
• TPSA: 91.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.25
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate?

The IUPAC name of Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate (CID 139266120) is ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate.

What is the SMILES notation for Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate?

The canonical SMILES for Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate is CCOC(=O)/C(C/C(=N/O)c1ccccc1)=N\O.

What is the InChIKey of Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate?

The InChIKey is IMOADAOBCFRHMQ-WGYBXSNTSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-18-12(15)11(14-17)8-10(13-16)9-6-4-3-5-7-9/h3-7,16-17H,2,8H2,1H3/b13-10-,14-11-.

What are the key properties of Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate?

Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate has a molecular weight of 250.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate is sourced from PubChem (CID 139266120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139266120 — identifiers, structure, computed properties (public domain)

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