(E)-4-(2-ethoxyethylamino)but-2-enoic acid

C8H15NO3 — CID 103230104

IUPAC(E)-4-(2-ethoxyethylamino)but-2-enoic acid
SMILESCCOCCNC/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-2-12-7-6-9-5-3-4-8(10)11/h3-4,9H,2,5-7H2,1H3,(H,10,11)/b4-3+
InChIKeyBAAFNAXWFHKAEK-ONEGZZNKSA-N
MW173.21 g/mol
LogP0.25
Rot. Bonds7

About (E)-4-(2-ethoxyethylamino)but-2-enoic acid

(E)-4-(2-ethoxyethylamino)but-2-enoic acid (PubChem CID 103230104) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (E)-4-(2-ethoxyethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-ethoxyethylamino)but-2-enoic acid
PubChem CID103230104
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(E)-4-(2-ethoxyethylamino)but-2-enoic acid
SMILESCCOCCNC/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-2-12-7-6-9-5-3-4-8(10)11/h3-4,9H,2,5-7H2,1H3,(H,10,11)/b4-3+
InChIKeyBAAFNAXWFHKAEK-ONEGZZNKSA-N
XLogP0.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(2-ethoxyethylamino)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-ethoxyethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2-ethoxyethylamino)but-2-enoic acid (CID 103230104) is (E)-4-(2-ethoxyethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-ethoxyethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-ethoxyethylamino)but-2-enoic acid is CCOCCNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-ethoxyethylamino)but-2-enoic acid?
The InChIKey is BAAFNAXWFHKAEK-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-12-7-6-9-5-3-4-8(10)11/h3-4,9H,2,5-7H2,1H3,(H,10,11)/b4-3+.
What are the key properties of (E)-4-(2-ethoxyethylamino)but-2-enoic acid?
(E)-4-(2-ethoxyethylamino)but-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-ethoxyethylamino)but-2-enoic acid is sourced from PubChem (CID 103230104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).