ethyl (2Z)-2-methoxyimino-3-oxobutanoate

C7H11NO4 — CID 5361297

IUPACethyl (2Z)-2-methoxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N\OC)C(C)=O
InChIInChI=1S/C7H11NO4/c1-4-12-7(10)6(5(2)9)8-11-3/h4H2,1-3H3/b8-6-
InChIKeyHASOOENYFDJEAK-VURMDHGXSA-N
MW173.17 g/mol
LogP0.14
Rot. Bonds4

About ethyl (2Z)-2-methoxyimino-3-oxobutanoate

ethyl (2Z)-2-methoxyimino-3-oxobutanoate (PubChem CID 5361297) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl (2Z)-2-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-methoxyimino-3-oxobutanoate
PubChem CID5361297
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl (2Z)-2-methoxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N\OC)C(C)=O
InChIInChI=1S/C7H11NO4/c1-4-12-7(10)6(5(2)9)8-11-3/h4H2,1-3H3/b8-6-
InChIKeyHASOOENYFDJEAK-VURMDHGXSA-N
XLogP0.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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': 'imine_one_A(321)', '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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Related Compounds

Ethyl (2E)-2-(methoxyimino)-3-oxobutanoate
CID 9570661
Ethyl diazoacetoacetate
CID 538206
Ethyl (2Z)-2-methoxyimino-3-oxo-butanoate
CID 43493
(Z)-2-(Methoxyimino)-3-oxobutanoic Acid Methyl Ester
CID 10797032
Butanoic acid, 4-bromo-2-(methoxyimino)-3-oxo-, ethyl ester, (Z)-
CID 13145991
ethyl (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoate
CID 14864962
Ethyl 4-Bromo-2-(methoxyimino)-3-oxobutyrate
CID 19354706
Methyl 2-methoxyimino-3-oxobutanoate
CID 54071723
Ethyl 2-ethoxyimino-3-oxobutyrate
CID 54511140
Ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
CID 3722179
ethyl (2Z)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
CID 5904450
ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate
CID 19774094

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-methoxyimino-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-methoxyimino-3-oxobutanoate (CID 5361297) is ethyl (2Z)-2-methoxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-methoxyimino-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-methoxyimino-3-oxobutanoate is CCOC(=O)/C(=N\OC)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-methoxyimino-3-oxobutanoate?
The InChIKey is HASOOENYFDJEAK-VURMDHGXSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4-12-7(10)6(5(2)9)8-11-3/h4H2,1-3H3/b8-6-.
What are the key properties of ethyl (2Z)-2-methoxyimino-3-oxobutanoate?
ethyl (2Z)-2-methoxyimino-3-oxobutanoate has a molecular weight of 173.17 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 5361297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).