ethyl 3-oxobutanoate

C6H10O3 — CID 8868

IUPACethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O
InChIInChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKeyXYIBRDXRRQCHLP-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.53
Rot. Bonds3

About ethyl 3-oxobutanoate

ethyl 3-oxobutanoate (PubChem CID 8868) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is ethyl 3-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-oxobutanoate
PubChem CID8868
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Nameethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O
InChIInChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKeyXYIBRDXRRQCHLP-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.53
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate?
The IUPAC name of ethyl 3-oxobutanoate (CID 8868) is ethyl 3-oxobutanoate.
What is the SMILES notation for ethyl 3-oxobutanoate?
The canonical SMILES for ethyl 3-oxobutanoate is CCOC(=O)CC(C)=O.
What is the InChIKey of ethyl 3-oxobutanoate?
The InChIKey is XYIBRDXRRQCHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3.
What are the key properties of ethyl 3-oxobutanoate?
ethyl 3-oxobutanoate has a molecular weight of 130.14 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate is sourced from PubChem (CID 8868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).