(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid

C₁₄H₁₉NO₂ — CID 116940848

About (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid

(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid (PubChem CID 116940848) has the molecular formula C₁₄H₁₉NO₂ and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
• PubChem CID: 116940848
• Molecular Formula: C₁₄H₁₉NO₂
• Molecular Weight: 233.31 g/mol
• Exact Mass: 233.14
• IUPAC Name: (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
• SMILES: Cc1cc(C)c(C)c(C(N)/C=C/C(=O)O)c1C
• InChI: InChI=1S/C14H19NO2/c1-8-7-9(2)11(4)14(10(8)3)12(15)5-6-13(16)17/h5-7,12H,15H2,1-4H3,(H,16,17)/b6-5+
• InChIKey: AYGFKRRYJFWDQK-AATRIKPKSA-N
• XLogP: 2.56
• TPSA: 63.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	233.31
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
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)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?

The IUPAC name of (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid (CID 116940848) is (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid.

What is the SMILES notation for (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?

The canonical SMILES for (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid is Cc1cc(C)c(C)c(C(N)/C=C/C(=O)O)c1C.

What is the InChIKey of (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?

The InChIKey is AYGFKRRYJFWDQK-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19NO2/c1-8-7-9(2)11(4)14(10(8)3)12(15)5-6-13(16)17/h5-7,12H,15H2,1-4H3,(H,16,17)/b6-5+.

What are the key properties of (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid?

(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid is sourced from PubChem (CID 116940848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116940848 — identifiers, structure, computed properties (public domain)

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