ethyl 2-methoxyimino-4-oxobutanoate

C7H11NO4 — CID 87332904

IUPACethyl 2-methoxyimino-4-oxobutanoate
SMILESCCOC(=O)C(CC=O)=NOC
InChIInChI=1S/C7H11NO4/c1-3-12-7(10)6(4-5-9)8-11-2/h5H,3-4H2,1-2H3
InChIKeyXBIHVZPRRHAGRZ-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.14
Rot. Bonds5

About ethyl 2-methoxyimino-4-oxobutanoate

ethyl 2-methoxyimino-4-oxobutanoate (PubChem CID 87332904) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl 2-methoxyimino-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-methoxyimino-4-oxobutanoate
PubChem CID87332904
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl 2-methoxyimino-4-oxobutanoate
SMILESCCOC(=O)C(CC=O)=NOC
InChIInChI=1S/C7H11NO4/c1-3-12-7(10)6(4-5-9)8-11-2/h5H,3-4H2,1-2H3
InChIKeyXBIHVZPRRHAGRZ-UHFFFAOYSA-N
XLogP0.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methoxyimino-5-methyl-4-oxohexanoate
CID 86632548
ethyl 2-methoxyimino-5,5-dimethyl-4-oxohexanoate
CID 76750210
alumane;ethyl 3-oxopropanoate
CID 173333802
(3-ethoxy-2-methoxyimino-3-oxopropyl)-triphenylphosphanium
CID 53396364
ethyl (2Z,4Z)-2,4-bis(methoxyimino)octanoate
CID 19783213
ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate
CID 14075610
ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate
CID 134838835
ethyl (2Z,4E)-2,4-bis(hydroxyimino)butanoate
CID 139266119
ethyl 2-(ethoxymethylidene)-4-oxobutanoate
CID 174567833
ethyl 5,5,5-trifluoro-2-methoxyiminopent-3-enoate
CID 173407973
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
potassium;ethyl 3-oxopropanoate;hydride
CID 174389655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxyimino-4-oxobutanoate?
The IUPAC name of ethyl 2-methoxyimino-4-oxobutanoate (CID 87332904) is ethyl 2-methoxyimino-4-oxobutanoate.
What is the SMILES notation for ethyl 2-methoxyimino-4-oxobutanoate?
The canonical SMILES for ethyl 2-methoxyimino-4-oxobutanoate is CCOC(=O)C(CC=O)=NOC.
What is the InChIKey of ethyl 2-methoxyimino-4-oxobutanoate?
The InChIKey is XBIHVZPRRHAGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-12-7(10)6(4-5-9)8-11-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-methoxyimino-4-oxobutanoate?
ethyl 2-methoxyimino-4-oxobutanoate has a molecular weight of 173.17 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxyimino-4-oxobutanoate is sourced from PubChem (CID 87332904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).