ethyl 3-methyl-4-oxobutanoate

C7H12O3 — CID 13000833

IUPACethyl 3-methyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)C=O
InChIInChI=1S/C7H12O3/c1-3-10-7(9)4-6(2)5-8/h5-6H,3-4H2,1-2H3
InChIKeyPTVUASUIMPCWSD-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.77
Rot. Bonds4

About ethyl 3-methyl-4-oxobutanoate

ethyl 3-methyl-4-oxobutanoate (PubChem CID 13000833) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxobutanoate
PubChem CID13000833
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl 3-methyl-4-oxobutanoate
SMILESCCOC(=O)CC(C)C=O
InChIInChI=1S/C7H12O3/c1-3-10-7(9)4-6(2)5-8/h5-6H,3-4H2,1-2H3
InChIKeyPTVUASUIMPCWSD-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxobutanoate?
The IUPAC name of ethyl 3-methyl-4-oxobutanoate (CID 13000833) is ethyl 3-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl 3-methyl-4-oxobutanoate?
The canonical SMILES for ethyl 3-methyl-4-oxobutanoate is CCOC(=O)CC(C)C=O.
What is the InChIKey of ethyl 3-methyl-4-oxobutanoate?
The InChIKey is PTVUASUIMPCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-10-7(9)4-6(2)5-8/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-oxobutanoate?
ethyl 3-methyl-4-oxobutanoate has a molecular weight of 144.17 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxobutanoate is sourced from PubChem (CID 13000833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).