methyl 2-methoxy-3-oxobutanoate

C6H10O4 — CID 12730856

IUPACmethyl 2-methoxy-3-oxobutanoate
SMILESCOC(=O)C(OC)C(C)=O
InChIInChI=1S/C6H10O4/c1-4(7)5(9-2)6(8)10-3/h5H,1-3H3
InChIKeyFIUDIMKYHJYCKY-UHFFFAOYSA-N
MW146.14 g/mol
LogP-0.24
Rot. Bonds3

About methyl 2-methoxy-3-oxobutanoate

methyl 2-methoxy-3-oxobutanoate (PubChem CID 12730856) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is methyl 2-methoxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-oxobutanoate
PubChem CID12730856
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namemethyl 2-methoxy-3-oxobutanoate
SMILESCOC(=O)C(OC)C(C)=O
InChIInChI=1S/C6H10O4/c1-4(7)5(9-2)6(8)10-3/h5H,1-3H3
InChIKeyFIUDIMKYHJYCKY-UHFFFAOYSA-N
XLogP-0.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methoxy-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl methoxymalonate
CID 78718
Methyl 4-methoxyacetoacetate
CID 123500
2-Methoxyethyl acetoacetate
CID 89734
3,4-Dioxopentane-1,2-diyl diacetate
CID 44440598
Dimethyl methoxysuccinate
CID 521058
Aluminum, dibutoxy(ethyl 3-(oxo-kappaO)butanoato-kappaO')-, (T-4)-
CID 90684450
[(2S)-2-acetyloxy-3,4-dioxopentyl] acetate
CID 44440597
Ethyl 2-(acetyloxy)-2-methyl-3-oxobutanoate
CID 117229
Butanoic acid, 4-(2-methoxyethoxy)-3-oxo-, ethyl ester
CID 2759572
1,4-Diethyl 2-methoxy-3-oxobutanedioate
CID 3029623
2,3-Dimethoxy-3-oxopropanoate
CID 22999080
1,4-Dimethyl (2S)-2-methoxybutanedioate
CID 642294

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3-oxobutanoate?
The IUPAC name of methyl 2-methoxy-3-oxobutanoate (CID 12730856) is methyl 2-methoxy-3-oxobutanoate.
What is the SMILES notation for methyl 2-methoxy-3-oxobutanoate?
The canonical SMILES for methyl 2-methoxy-3-oxobutanoate is COC(=O)C(OC)C(C)=O.
What is the InChIKey of methyl 2-methoxy-3-oxobutanoate?
The InChIKey is FIUDIMKYHJYCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-4(7)5(9-2)6(8)10-3/h5H,1-3H3.
What are the key properties of methyl 2-methoxy-3-oxobutanoate?
methyl 2-methoxy-3-oxobutanoate has a molecular weight of 146.14 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-oxobutanoate is sourced from PubChem (CID 12730856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).