ethyl 2-(oxomethylidene)butanoate

C7H10O3 — CID 44721086

IUPACethyl 2-(oxomethylidene)butanoate
SMILESCCOC(=O)C(=C=O)CC
InChIInChI=1S/C7H10O3/c1-3-6(5-8)7(9)10-4-2/h3-4H2,1-2H3
InChIKeyJKGZEHXJVWQUTK-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.72
Rot. Bonds3

About ethyl 2-(oxomethylidene)butanoate

ethyl 2-(oxomethylidene)butanoate (PubChem CID 44721086) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is ethyl 2-(oxomethylidene)butanoate.

Molecular Properties

Compound Nameethyl 2-(oxomethylidene)butanoate
PubChem CID44721086
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Nameethyl 2-(oxomethylidene)butanoate
SMILESCCOC(=O)C(=C=O)CC
InChIInChI=1S/C7H10O3/c1-3-6(5-8)7(9)10-4-2/h3-4H2,1-2H3
InChIKeyJKGZEHXJVWQUTK-UHFFFAOYSA-N
XLogP0.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxomethylidene)butanoate?
The IUPAC name of ethyl 2-(oxomethylidene)butanoate (CID 44721086) is ethyl 2-(oxomethylidene)butanoate.
What is the SMILES notation for ethyl 2-(oxomethylidene)butanoate?
The canonical SMILES for ethyl 2-(oxomethylidene)butanoate is CCOC(=O)C(=C=O)CC.
What is the InChIKey of ethyl 2-(oxomethylidene)butanoate?
The InChIKey is JKGZEHXJVWQUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-6(5-8)7(9)10-4-2/h3-4H2,1-2H3.
What are the key properties of ethyl 2-(oxomethylidene)butanoate?
ethyl 2-(oxomethylidene)butanoate has a molecular weight of 142.15 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxomethylidene)butanoate is sourced from PubChem (CID 44721086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).