methyl 3-oxobutanoate

C5H8O3 — CID 7757

IUPACmethyl 3-oxobutanoate
SMILESCOC(=O)CC(C)=O
InChIInChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChIKeyWRQNANDWMGAFTP-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.14
Rot. Bonds2

About methyl 3-oxobutanoate

methyl 3-oxobutanoate (PubChem CID 7757) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is methyl 3-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-oxobutanoate
PubChem CID7757
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Namemethyl 3-oxobutanoate
SMILESCOC(=O)CC(C)=O
InChIInChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChIKeyWRQNANDWMGAFTP-UHFFFAOYSA-N
XLogP0.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.14
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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Related Compounds

Ethyl Acetoacetate
CID 8868
Butyl acetoacetate
CID 11576
Ethyl 2-fluoro-3-oxobutanoate
CID 230078
3-oxobutanoic acid lithium salt
CID 2724246
Isopropyl acetoacetate
CID 68329
4-(Acetyloxy)-2-butanone
CID 139100
Acetoacetate
CID 6971017
Methyl 2-methylacetoacetate
CID 86508
Methyl 2,2-dimethylacetoacetate
CID 96925
Methyl 3-oxovalerate
CID 121699
Propyl acetoacetate
CID 74507
sec-Butyl acetoacetate
CID 139498

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxobutanoate?
The IUPAC name of methyl 3-oxobutanoate (CID 7757) is methyl 3-oxobutanoate.
What is the SMILES notation for methyl 3-oxobutanoate?
The canonical SMILES for methyl 3-oxobutanoate is COC(=O)CC(C)=O.
What is the InChIKey of methyl 3-oxobutanoate?
The InChIKey is WRQNANDWMGAFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3.
What are the key properties of methyl 3-oxobutanoate?
methyl 3-oxobutanoate has a molecular weight of 116.12 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxobutanoate is sourced from PubChem (CID 7757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).