ethyl 2-ethoxyimino-3-oxobutanoate

C8H13NO4 — CID 54511140

IUPACethyl 2-ethoxyimino-3-oxobutanoate
SMILESCCON=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-12-8(11)7(6(3)10)9-13-5-2/h4-5H2,1-3H3
InChIKeyYJEYUQKGTNBYRH-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.53
Rot. Bonds5

About ethyl 2-ethoxyimino-3-oxobutanoate

ethyl 2-ethoxyimino-3-oxobutanoate (PubChem CID 54511140) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 2-ethoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-ethoxyimino-3-oxobutanoate
PubChem CID54511140
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 2-ethoxyimino-3-oxobutanoate
SMILESCCON=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-12-8(11)7(6(3)10)9-13-5-2/h4-5H2,1-3H3
InChIKeyYJEYUQKGTNBYRH-UHFFFAOYSA-N
XLogP0.53
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.53
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 ethyl 2-ethoxyimino-3-oxobutanoate?
The IUPAC name of ethyl 2-ethoxyimino-3-oxobutanoate (CID 54511140) is ethyl 2-ethoxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 2-ethoxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 2-ethoxyimino-3-oxobutanoate is CCON=C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-ethoxyimino-3-oxobutanoate?
The InChIKey is YJEYUQKGTNBYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-12-8(11)7(6(3)10)9-13-5-2/h4-5H2,1-3H3.
What are the key properties of ethyl 2-ethoxyimino-3-oxobutanoate?
ethyl 2-ethoxyimino-3-oxobutanoate has a molecular weight of 187.19 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxyimino-3-oxobutanoate is sourced from PubChem (CID 54511140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).