ethyl 2-methyl-3-oxobutanoate

C7H12O3 — CID 701

IUPACethyl 2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)C(C)=O
InChIInChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3
InChIKeyFNENWZWNOPCZGK-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.77
Rot. Bonds3

About ethyl 2-methyl-3-oxobutanoate

ethyl 2-methyl-3-oxobutanoate (PubChem CID 701) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxobutanoate
PubChem CID701
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl 2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)C(C)=O
InChIInChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3
InChIKeyFNENWZWNOPCZGK-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl Acetoacetate
CID 8868
Butanoic acid, 2-ethyl-3-oxo-, ethyl ester
CID 79065
Butyl acetoacetate
CID 11576
Isoamyl acetoacetate
CID 61296
Isobutyl acetoacetate
CID 522677
Ethyl 2-fluoro-3-oxobutanoate
CID 230078
Ethyl 2,2-dimethylacetoacetate
CID 69002
1,3-Diethyl 2-acetylpropanedioate
CID 136365
Isopropyl acetoacetate
CID 68329
Methyl 2-acetylacetoacetate
CID 20736
Ethyl 2-acetylacetoacetate
CID 79063
Methyl 2-methylacetoacetate
CID 86508

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-methyl-3-oxobutanoate (CID 701) is ethyl 2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-methyl-3-oxobutanoate is CCOC(=O)C(C)C(C)=O.
What is the InChIKey of ethyl 2-methyl-3-oxobutanoate?
The InChIKey is FNENWZWNOPCZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-oxobutanoate?
ethyl 2-methyl-3-oxobutanoate has a molecular weight of 144.17 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxobutanoate is sourced from PubChem (CID 701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).