ethyl 4-hydroxyimino-3-oxobutanoate

C6H9NO4 — CID 87731134

IUPACethyl 4-hydroxyimino-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C=NO
InChIInChI=1S/C6H9NO4/c1-2-11-6(9)3-5(8)4-7-10/h4,10H,2-3H2,1H3
InChIKeyLFLBUCZDUUGSRC-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.03
Rot. Bonds4

About ethyl 4-hydroxyimino-3-oxobutanoate

ethyl 4-hydroxyimino-3-oxobutanoate (PubChem CID 87731134) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is ethyl 4-hydroxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-hydroxyimino-3-oxobutanoate
PubChem CID87731134
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Nameethyl 4-hydroxyimino-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C=NO
InChIInChI=1S/C6H9NO4/c1-2-11-6(9)3-5(8)4-7-10/h4,10H,2-3H2,1H3
InChIKeyLFLBUCZDUUGSRC-UHFFFAOYSA-N
XLogP-0.03
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-hydroxyimino-3-oxobutanoate 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-hydroxyimino-3-oxobutanoate?
The IUPAC name of ethyl 4-hydroxyimino-3-oxobutanoate (CID 87731134) is ethyl 4-hydroxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 4-hydroxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 4-hydroxyimino-3-oxobutanoate is CCOC(=O)CC(=O)C=NO.
What is the InChIKey of ethyl 4-hydroxyimino-3-oxobutanoate?
The InChIKey is LFLBUCZDUUGSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-11-6(9)3-5(8)4-7-10/h4,10H,2-3H2,1H3.
What are the key properties of ethyl 4-hydroxyimino-3-oxobutanoate?
ethyl 4-hydroxyimino-3-oxobutanoate has a molecular weight of 159.14 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxyimino-3-oxobutanoate is sourced from PubChem (CID 87731134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).