ethyl 4-methoxyimino-3-oxobutanoate

C7H11NO4 — CID 54523823

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

About ethyl 4-methoxyimino-3-oxobutanoate

ethyl 4-methoxyimino-3-oxobutanoate (PubChem CID 54523823) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl 4-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-methoxyimino-3-oxobutanoate
PubChem CID54523823
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl 4-methoxyimino-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C=NOC
InChIInChI=1S/C7H11NO4/c1-3-12-7(10)4-6(9)5-8-11-2/h5H,3-4H2,1-2H3
InChIKeyYRSAUYAUITYDBE-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': '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 ethyl 4-methoxyimino-3-oxobutanoate?
The IUPAC name of ethyl 4-methoxyimino-3-oxobutanoate (CID 54523823) is ethyl 4-methoxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 4-methoxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 4-methoxyimino-3-oxobutanoate is CCOC(=O)CC(=O)C=NOC.
What is the InChIKey of ethyl 4-methoxyimino-3-oxobutanoate?
The InChIKey is YRSAUYAUITYDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-12-7(10)4-6(9)5-8-11-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4-methoxyimino-3-oxobutanoate?
ethyl 4-methoxyimino-3-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 4-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 54523823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).