methyl 2-methylidene-3-oxobutanoate

C6H8O3 — CID 12815073

IUPACmethyl 2-methylidene-3-oxobutanoate
SMILESC=C(C(C)=O)C(=O)OC
InChIInChI=1S/C6H8O3/c1-4(5(2)7)6(8)9-3/h1H2,2-3H3
InChIKeyOJSYSSUGQXWWRE-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds2

About methyl 2-methylidene-3-oxobutanoate

methyl 2-methylidene-3-oxobutanoate (PubChem CID 12815073) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl 2-methylidene-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-methylidene-3-oxobutanoate
PubChem CID12815073
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namemethyl 2-methylidene-3-oxobutanoate
SMILESC=C(C(C)=O)C(=O)OC
InChIInChI=1S/C6H8O3/c1-4(5(2)7)6(8)9-3/h1H2,2-3H3
InChIKeyOJSYSSUGQXWWRE-UHFFFAOYSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.30
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 methyl 2-methylidene-3-oxobutanoate?
The IUPAC name of methyl 2-methylidene-3-oxobutanoate (CID 12815073) is methyl 2-methylidene-3-oxobutanoate.
What is the SMILES notation for methyl 2-methylidene-3-oxobutanoate?
The canonical SMILES for methyl 2-methylidene-3-oxobutanoate is C=C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-methylidene-3-oxobutanoate?
The InChIKey is OJSYSSUGQXWWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4(5(2)7)6(8)9-3/h1H2,2-3H3.
What are the key properties of methyl 2-methylidene-3-oxobutanoate?
methyl 2-methylidene-3-oxobutanoate has a molecular weight of 128.13 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-3-oxobutanoate is sourced from PubChem (CID 12815073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).