methyl 2-acetyl-2-hydroxy-3-oxobutanoate

C7H10O5 — CID 59771908

IUPACmethyl 2-acetyl-2-hydroxy-3-oxobutanoate
SMILESCOC(=O)C(O)(C(C)=O)C(C)=O
InChIInChI=1S/C7H10O5/c1-4(8)7(11,5(2)9)6(10)12-3/h11H,1-3H3
InChIKeyVZKGOPOEAUSQLC-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.93
Rot. Bonds3

About methyl 2-acetyl-2-hydroxy-3-oxobutanoate

methyl 2-acetyl-2-hydroxy-3-oxobutanoate (PubChem CID 59771908) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is methyl 2-acetyl-2-hydroxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-2-hydroxy-3-oxobutanoate
PubChem CID59771908
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namemethyl 2-acetyl-2-hydroxy-3-oxobutanoate
SMILESCOC(=O)C(O)(C(C)=O)C(C)=O
InChIInChI=1S/C7H10O5/c1-4(8)7(11,5(2)9)6(10)12-3/h11H,1-3H3
InChIKeyVZKGOPOEAUSQLC-UHFFFAOYSA-N
XLogP-0.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.93
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-benzoyl-2-hydroxy-3-oxobutanoate
CID 59771887
methyl 2-amino-2,2-dihydroxyacetate
CID 123538749
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl 2-acetamido-2-methyl-3-oxobutanoate
CID 87370623
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate
CID 11390086
methyl acetate;ruthenium
CID 160799101
dimethyl 2-acetyloxy-2-methylpropanedioate
CID 87273644
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl (2R)-2-hydroxy-2,4-dimethylpent-4-enoate
CID 177459187
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-2-hydroxy-3-oxobutanoate?
The IUPAC name of methyl 2-acetyl-2-hydroxy-3-oxobutanoate (CID 59771908) is methyl 2-acetyl-2-hydroxy-3-oxobutanoate.
What is the SMILES notation for methyl 2-acetyl-2-hydroxy-3-oxobutanoate?
The canonical SMILES for methyl 2-acetyl-2-hydroxy-3-oxobutanoate is COC(=O)C(O)(C(C)=O)C(C)=O.
What is the InChIKey of methyl 2-acetyl-2-hydroxy-3-oxobutanoate?
The InChIKey is VZKGOPOEAUSQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-4(8)7(11,5(2)9)6(10)12-3/h11H,1-3H3.
What are the key properties of methyl 2-acetyl-2-hydroxy-3-oxobutanoate?
methyl 2-acetyl-2-hydroxy-3-oxobutanoate has a molecular weight of 174.15 g/mol, XLogP of -0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-2-hydroxy-3-oxobutanoate is sourced from PubChem (CID 59771908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).