tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate

C10H17NO4 — CID 100926509

IUPACtert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate
SMILESCCO/N=C(/C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-6-14-11-8(7(2)12)9(13)15-10(3,4)5/h6H2,1-5H3/b11-8-
InChIKeySGVSXPYGNVSHOI-FLIBITNWSA-N
MW215.25 g/mol
LogP1.31
Rot. Bonds4

About tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate

tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate (PubChem CID 100926509) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate
PubChem CID100926509
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nametert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate
SMILESCCO/N=C(/C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-6-14-11-8(7(2)12)9(13)15-10(3,4)5/h6H2,1-5H3/b11-8-
InChIKeySGVSXPYGNVSHOI-FLIBITNWSA-N
XLogP1.31
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate?
The IUPAC name of tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate (CID 100926509) is tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate.
What is the SMILES notation for tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate?
The canonical SMILES for tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate is CCO/N=C(/C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate?
The InChIKey is SGVSXPYGNVSHOI-FLIBITNWSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6-14-11-8(7(2)12)9(13)15-10(3,4)5/h6H2,1-5H3/b11-8-.
What are the key properties of tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate?
tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate has a molecular weight of 215.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate is sourced from PubChem (CID 100926509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).