methyl 2-benzoyl-2-hydroxy-3-oxobutanoate

C12H12O5 — CID 59771887

IUPACmethyl 2-benzoyl-2-hydroxy-3-oxobutanoate
SMILESCOC(=O)C(O)(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-8(13)12(16,11(15)17-2)10(14)9-6-4-3-5-7-9/h3-7,16H,1-2H3
InChIKeyOOFDISKGTKTUKN-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.36
Rot. Bonds4

About methyl 2-benzoyl-2-hydroxy-3-oxobutanoate

methyl 2-benzoyl-2-hydroxy-3-oxobutanoate (PubChem CID 59771887) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is methyl 2-benzoyl-2-hydroxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzoyl-2-hydroxy-3-oxobutanoate
PubChem CID59771887
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namemethyl 2-benzoyl-2-hydroxy-3-oxobutanoate
SMILESCOC(=O)C(O)(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-8(13)12(16,11(15)17-2)10(14)9-6-4-3-5-7-9/h3-7,16H,1-2H3
InChIKeyOOFDISKGTKTUKN-UHFFFAOYSA-N
XLogP0.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
methyl 2-amino-2-hydroxy-3-oxo-3-phenylpropanoate
CID 70380510
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate
CID 12938764
methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
methyl 2-(furan-2-yloxy)-2-hydroxy-3-oxo-3-phenylpropanoate
CID 154200263
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 19878470
2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione
CID 174851093
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-2-hydroxy-3-oxobutanoate?
The IUPAC name of methyl 2-benzoyl-2-hydroxy-3-oxobutanoate (CID 59771887) is methyl 2-benzoyl-2-hydroxy-3-oxobutanoate.
What is the SMILES notation for methyl 2-benzoyl-2-hydroxy-3-oxobutanoate?
The canonical SMILES for methyl 2-benzoyl-2-hydroxy-3-oxobutanoate is COC(=O)C(O)(C(C)=O)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-2-hydroxy-3-oxobutanoate?
The InChIKey is OOFDISKGTKTUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-8(13)12(16,11(15)17-2)10(14)9-6-4-3-5-7-9/h3-7,16H,1-2H3.
What are the key properties of methyl 2-benzoyl-2-hydroxy-3-oxobutanoate?
methyl 2-benzoyl-2-hydroxy-3-oxobutanoate has a molecular weight of 236.22 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-2-hydroxy-3-oxobutanoate is sourced from PubChem (CID 59771887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).