ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate

C12H17NO6 — CID 102138925

IUPACethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(ON=C(C(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C12H17NO6/c1-6-18-11(17)12(5,9(4)16)19-13-10(7(2)14)8(3)15/h6H2,1-5H3
InChIKeyGFFHHQMMTXCBLN-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.45
Rot. Bonds7

About ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate

ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate (PubChem CID 102138925) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate
PubChem CID102138925
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Nameethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(ON=C(C(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C12H17NO6/c1-6-18-11(17)12(5,9(4)16)19-13-10(7(2)14)8(3)15/h6H2,1-5H3
InChIKeyGFFHHQMMTXCBLN-UHFFFAOYSA-N
XLogP0.45
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate with MolForge

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Related Compounds

tert-Butyl 2-[(2-methoxy-2-oxoethoxy)imino]-3-oxobutanoate
CID 53440798
ethyl 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxy-2-methyl-3-oxobutanoate
CID 178337431
ethyl 2-[(Z)-(1-ethoxy-1-oxopropan-2-ylidene)amino]oxy-2-methyl-3-oxobutanoate
CID 178337436
Diethyl 2-acetyl-2-(2,4-dioxopentan-3-ylideneamino)oxybutanedioate
CID 178337440
ethyl (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoate
CID 14864962
Cefixime Impurity 44
CID 19790207
ethyl (2E)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoate
CID 14864961
Ethyl 2-methyl-3-oxo-2-[(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-ylidene)amino]oxybutanoate
CID 178337437
ethyl 2-[(E)-(1-ethoxy-1-oxopropan-2-ylidene)amino]oxy-2-methyl-3-oxobutanoate
CID 178337441
3-(3-Acetyl-2-oxooxolan-3-yl)oxyiminopentane-2,4-dione
CID 178337442
tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate
CID 100926509
tert-butyl (2E)-2-ethoxyimino-3-oxobutanoate
CID 100926510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate (CID 102138925) is ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(ON=C(C(C)=O)C(C)=O)C(C)=O.
What is the InChIKey of ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate?
The InChIKey is GFFHHQMMTXCBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-6-18-11(17)12(5,9(4)16)19-13-10(7(2)14)8(3)15/h6H2,1-5H3.
What are the key properties of ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate?
ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate has a molecular weight of 271.27 g/mol, XLogP of 0.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate is sourced from PubChem (CID 102138925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).