ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate

C7H11NO4 — CID 88616060

IUPACethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate
SMILESCCOC(=O)C(/C=N\O)C(C)=O
InChIInChI=1S/C7H11NO4/c1-3-12-7(10)6(4-8-11)5(2)9/h4,6,11H,3H2,1-2H3/b8-4-
InChIKeyZCHQXMAGXZAGPK-YWEYNIOJSA-N
MW173.17 g/mol
LogP0.21
Rot. Bonds4

About ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate

ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate (PubChem CID 88616060) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate
PubChem CID88616060
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate
SMILESCCOC(=O)C(/C=N\O)C(C)=O
InChIInChI=1S/C7H11NO4/c1-3-12-7(10)6(4-8-11)5(2)9/h4,6,11H,3H2,1-2H3/b8-4-
InChIKeyZCHQXMAGXZAGPK-YWEYNIOJSA-N
XLogP0.21
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.21
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'}

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Related Compounds

Ethyl oximinoacetoacetate
CID 87731134
2-Oximinoethyl-3-oxo-butanoate
CID 129731514
2-Fluorooxyiminoethyl 3-oxobutanoate
CID 152719761
Ethyl 4-acetyloxyimino-3-oxobutanoate
CID 54286008
Ethyl 4-methoxyimino-3-oxobutanoate
CID 54523823
Methyl 4-butoxyimino-3-oxobutanoate
CID 57059621
Methyl 3-oxo-4-propoxyiminobutanoate
CID 57090710
Dimethyl 2-(2-hydroxyiminoethyl)propanedioate
CID 85824674
[(2E)-2-hydroxyiminoethyl] 3-oxobutanoate
CID 87455015
Methyl 4-hydroxyimino-3-oxobutanoate
CID 88041257
diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate
CID 88609045
ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate
CID 88769538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate (CID 88616060) is ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate is CCOC(=O)C(/C=N\O)C(C)=O.
What is the InChIKey of ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate?
The InChIKey is ZCHQXMAGXZAGPK-YWEYNIOJSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-12-7(10)6(4-8-11)5(2)9/h4,6,11H,3H2,1-2H3/b8-4-.
What are the key properties of ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate?
ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate has a molecular weight of 173.17 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-hydroxyiminomethyl]-3-oxobutanoate is sourced from PubChem (CID 88616060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).