methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate

C7H10FNO4 — CID 71325706

IUPACmethyl 2-(2-fluoroethoxyimino)-3-oxobutanoate
SMILESCOC(=O)C(=NOCCF)C(C)=O
InChIInChI=1S/C7H10FNO4/c1-5(10)6(7(11)12-2)9-13-4-3-8/h3-4H2,1-2H3
InChIKeyIBGMWXLSYDAYLC-UHFFFAOYSA-N
MW191.16 g/mol
LogP0.09
Rot. Bonds5

About methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate

methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate (PubChem CID 71325706) has the molecular formula C7H10FNO4 and a molecular weight of 191.16 g/mol. Its IUPAC name is methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(2-fluoroethoxyimino)-3-oxobutanoate
PubChem CID71325706
Molecular FormulaC7H10FNO4
Molecular Weight191.16 g/mol
Exact Mass191.06
IUPAC Namemethyl 2-(2-fluoroethoxyimino)-3-oxobutanoate
SMILESCOC(=O)C(=NOCCF)C(C)=O
InChIInChI=1S/C7H10FNO4/c1-5(10)6(7(11)12-2)9-13-4-3-8/h3-4H2,1-2H3
InChIKeyIBGMWXLSYDAYLC-UHFFFAOYSA-N
XLogP0.09
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate?
The IUPAC name of methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate (CID 71325706) is methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate?
The canonical SMILES for methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate is COC(=O)C(=NOCCF)C(C)=O.
What is the InChIKey of methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate?
The InChIKey is IBGMWXLSYDAYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO4/c1-5(10)6(7(11)12-2)9-13-4-3-8/h3-4H2,1-2H3.
What are the key properties of methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate?
methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate has a molecular weight of 191.16 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoroethoxyimino)-3-oxobutanoate is sourced from PubChem (CID 71325706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).