ethyl 4-acetyloxyimino-3-oxobutanoate

C8H11NO5 — CID 54286008

IUPACethyl 4-acetyloxyimino-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C=NOC(C)=O
InChIInChI=1S/C8H11NO5/c1-3-13-8(12)4-7(11)5-9-14-6(2)10/h5H,3-4H2,1-2H3
InChIKeyRUDQNTIPDURPDG-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.06
Rot. Bonds5

About ethyl 4-acetyloxyimino-3-oxobutanoate

ethyl 4-acetyloxyimino-3-oxobutanoate (PubChem CID 54286008) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is ethyl 4-acetyloxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-acetyloxyimino-3-oxobutanoate
PubChem CID54286008
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Nameethyl 4-acetyloxyimino-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C=NOC(C)=O
InChIInChI=1S/C8H11NO5/c1-3-13-8(12)4-7(11)5-9-14-6(2)10/h5H,3-4H2,1-2H3
InChIKeyRUDQNTIPDURPDG-UHFFFAOYSA-N
XLogP0.06
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 4-acetyloxyimino-3-oxobutanoate?
The IUPAC name of ethyl 4-acetyloxyimino-3-oxobutanoate (CID 54286008) is ethyl 4-acetyloxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 4-acetyloxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 4-acetyloxyimino-3-oxobutanoate is CCOC(=O)CC(=O)C=NOC(C)=O.
What is the InChIKey of ethyl 4-acetyloxyimino-3-oxobutanoate?
The InChIKey is RUDQNTIPDURPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-3-13-8(12)4-7(11)5-9-14-6(2)10/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4-acetyloxyimino-3-oxobutanoate?
ethyl 4-acetyloxyimino-3-oxobutanoate has a molecular weight of 201.18 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxyimino-3-oxobutanoate is sourced from PubChem (CID 54286008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).