(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one

C₁₅H₂₁NO — CID 126113506

About (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one

(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one (PubChem CID 126113506) has the molecular formula C₁₅H₂₁NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one
• PubChem CID: 126113506
• Molecular Formula: C₁₅H₂₁NO
• Molecular Weight: 231.34 g/mol
• Exact Mass: 231.16
• IUPAC Name: (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one
• SMILES: CCc1ccccc1N/C=C/C(=O)C(C)(C)C
• InChI: InChI=1S/C15H21NO/c1-5-12-8-6-7-9-13(12)16-11-10-14(17)15(2,3)4/h6-11,16H,5H2,1-4H3/b11-10+
• InChIKey: QRAULWDLDSXRGL-ZHACJKMWSA-N
• XLogP: 3.79
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	231.34
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one?

The IUPAC name of (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one (CID 126113506) is (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one.

What is the SMILES notation for (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one?

The canonical SMILES for (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one is CCc1ccccc1N/C=C/C(=O)C(C)(C)C.

What is the InChIKey of (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one?

The InChIKey is QRAULWDLDSXRGL-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-12-8-6-7-9-13(12)16-11-10-14(17)15(2,3)4/h6-11,16H,5H2,1-4H3/b11-10+.

What are the key properties of (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one?

(E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one has a molecular weight of 231.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2-ethylanilino)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 126113506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126113506 — identifiers, structure, computed properties (public domain)

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