ethyl 2-methylidene-3-oxobutanoate

C7H10O3 — CID 11147784

IUPACethyl 2-methylidene-3-oxobutanoate
SMILESC=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C7H10O3/c1-4-10-7(9)5(2)6(3)8/h2,4H2,1,3H3
InChIKeyIQANECQLWTYWGR-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds3

About ethyl 2-methylidene-3-oxobutanoate

ethyl 2-methylidene-3-oxobutanoate (PubChem CID 11147784) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is ethyl 2-methylidene-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-oxobutanoate
PubChem CID11147784
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Nameethyl 2-methylidene-3-oxobutanoate
SMILESC=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C7H10O3/c1-4-10-7(9)5(2)6(3)8/h2,4H2,1,3H3
InChIKeyIQANECQLWTYWGR-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-oxobutanoate?
The IUPAC name of ethyl 2-methylidene-3-oxobutanoate (CID 11147784) is ethyl 2-methylidene-3-oxobutanoate.
What is the SMILES notation for ethyl 2-methylidene-3-oxobutanoate?
The canonical SMILES for ethyl 2-methylidene-3-oxobutanoate is C=C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-3-oxobutanoate?
The InChIKey is IQANECQLWTYWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-10-7(9)5(2)6(3)8/h2,4H2,1,3H3.
What are the key properties of ethyl 2-methylidene-3-oxobutanoate?
ethyl 2-methylidene-3-oxobutanoate has a molecular weight of 142.15 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-oxobutanoate is sourced from PubChem (CID 11147784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).