ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate

C11H19NO3 — CID 123878549

IUPACethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
SMILESCCOC(=O)C(/C=N/C(C)CC)C(C)=O
InChIInChI=1S/C11H19NO3/c1-5-8(3)12-7-10(9(4)13)11(14)15-6-2/h7-8,10H,5-6H2,1-4H3/b12-7+
InChIKeyCTURYVDGYMTMNX-KPKJPENVSA-N
MW213.28 g/mol
LogP1.62
Rot. Bonds6

About ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate

ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate (PubChem CID 123878549) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
PubChem CID123878549
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
SMILESCCOC(=O)C(/C=N/C(C)CC)C(C)=O
InChIInChI=1S/C11H19NO3/c1-5-8(3)12-7-10(9(4)13)11(14)15-6-2/h7-8,10H,5-6H2,1-4H3/b12-7+
InChIKeyCTURYVDGYMTMNX-KPKJPENVSA-N
XLogP1.62
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate
CID 91447933
Diethyl 2-(2-methyl-1-propan-2-yliminopropan-2-yl)propanedioate
CID 101413239
Methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate
CID 90897535
Ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
CID 91046606
Methyl 3-oxo-2-(propyliminomethyl)butanoate
CID 91575217
(2-Ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
CID 123314001
Methyl 2-(methyliminomethyl)-3-oxobutanoate
CID 123481722
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
CID 7335850
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
CID 7335851
(2R)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
CID 7335852
(2R)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
CID 7335853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate (CID 123878549) is ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate is CCOC(=O)C(/C=N/C(C)CC)C(C)=O.
What is the InChIKey of ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate?
The InChIKey is CTURYVDGYMTMNX-KPKJPENVSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-8(3)12-7-10(9(4)13)11(14)15-6-2/h7-8,10H,5-6H2,1-4H3/b12-7+.
What are the key properties of ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate?
ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate has a molecular weight of 213.28 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate is sourced from PubChem (CID 123878549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).