ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate

C8H14FNO3 — CID 88811352

IUPACethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)/C(CF)=N/O
InChIInChI=1S/C8H14FNO3/c1-4-13-7(11)8(2,3)6(5-9)10-12/h12H,4-5H2,1-3H3/b10-6+
InChIKeyKETZYWHBFPXHFQ-UXBLZVDNSA-N
MW191.20 g/mol
LogP1.38
Rot. Bonds4

About ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate

ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate (PubChem CID 88811352) has the molecular formula C8H14FNO3 and a molecular weight of 191.20 g/mol. Its IUPAC name is ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
PubChem CID88811352
Molecular FormulaC8H14FNO3
Molecular Weight191.20 g/mol
Exact Mass191.10
IUPAC Nameethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)/C(CF)=N/O
InChIInChI=1S/C8H14FNO3/c1-4-13-7(11)8(2,3)6(5-9)10-12/h12H,4-5H2,1-3H3/b10-6+
InChIKeyKETZYWHBFPXHFQ-UXBLZVDNSA-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'}

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Related Compounds

ethyl (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 88811417
[(3E)-4-fluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate
CID 88812065
(4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
CID 88812066
[(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate
CID 88812810
(4,4-Difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
CID 88812811
Ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 152752530
Ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 152771338
Ethyl 2-fluoro-3-hydroxyiminobutanoate
CID 174466768
[(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate
CID 13458928
[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate
CID 164677609
Ethyl 3-hydroxyimino-2-methylbutanoate
CID 85559899
propyl (2Z)-2-hydroxyimino-3-methylbutanoate
CID 88776782

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate?
The IUPAC name of ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate (CID 88811352) is ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate?
The canonical SMILES for ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)/C(CF)=N/O.
What is the InChIKey of ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate?
The InChIKey is KETZYWHBFPXHFQ-UXBLZVDNSA-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/b10-6+.
What are the key properties of ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate?
ethyl (3Z)-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 (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate is sourced from PubChem (CID 88811352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).