3-ethoxyimino-2-ethylbutanoic acid

C8H15NO3 — CID 54416647

IUPAC3-ethoxyimino-2-ethylbutanoic acid
SMILESCCON=C(C)C(CC)C(=O)O
InChIInChI=1S/C8H15NO3/c1-4-7(8(10)11)6(3)9-12-5-2/h7H,4-5H2,1-3H3,(H,10,11)
InChIKeyVXXOMUDVASXZNJ-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.51
Rot. Bonds5

About 3-ethoxyimino-2-ethylbutanoic acid

3-ethoxyimino-2-ethylbutanoic acid (PubChem CID 54416647) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-ethoxyimino-2-ethylbutanoic acid.

Molecular Properties

Compound Name3-ethoxyimino-2-ethylbutanoic acid
PubChem CID54416647
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-ethoxyimino-2-ethylbutanoic acid
SMILESCCON=C(C)C(CC)C(=O)O
InChIInChI=1S/C8H15NO3/c1-4-7(8(10)11)6(3)9-12-5-2/h7H,4-5H2,1-3H3,(H,10,11)
InChIKeyVXXOMUDVASXZNJ-UHFFFAOYSA-N
XLogP1.51
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethoxyimino-2-ethylbutanoic 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 3-ethoxyimino-2-ethylbutanoic acid?
The IUPAC name of 3-ethoxyimino-2-ethylbutanoic acid (CID 54416647) is 3-ethoxyimino-2-ethylbutanoic acid.
What is the SMILES notation for 3-ethoxyimino-2-ethylbutanoic acid?
The canonical SMILES for 3-ethoxyimino-2-ethylbutanoic acid is CCON=C(C)C(CC)C(=O)O.
What is the InChIKey of 3-ethoxyimino-2-ethylbutanoic acid?
The InChIKey is VXXOMUDVASXZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-7(8(10)11)6(3)9-12-5-2/h7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-ethoxyimino-2-ethylbutanoic acid?
3-ethoxyimino-2-ethylbutanoic acid has a molecular weight of 173.21 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxyimino-2-ethylbutanoic acid is sourced from PubChem (CID 54416647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).