ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate

C8H14FNO3 — CID 152752530

IUPACethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(CF)=NO
InChIInChI=1S/C8H14FNO3/c1-4-13-7(11)8(2,3)6(5-9)10-12/h12H,4-5H2,1-3H3
InChIKeyKETZYWHBFPXHFQ-UHFFFAOYSA-N
MW191.20 g/mol
LogP1.38
Rot. Bonds4

About ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate

ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate (PubChem CID 152752530) has the molecular formula C8H14FNO3 and a molecular weight of 191.20 g/mol. Its IUPAC name is ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
PubChem CID152752530
Molecular FormulaC8H14FNO3
Molecular Weight191.20 g/mol
Exact Mass191.10
IUPAC Nameethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(CF)=NO
InChIInChI=1S/C8H14FNO3/c1-4-13-7(11)8(2,3)6(5-9)10-12/h12H,4-5H2,1-3H3
InChIKeyKETZYWHBFPXHFQ-UHFFFAOYSA-N
XLogP1.38
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate 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 ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate (CID 152752530) is ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(CF)=NO.
What is the InChIKey of ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate?
The InChIKey is KETZYWHBFPXHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO3/c1-4-13-7(11)8(2,3)6(5-9)10-12/h12H,4-5H2,1-3H3.
What are the key properties of ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate?
ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate has a molecular weight of 191.20 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate is sourced from PubChem (CID 152752530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).