3-hydroxy-2-methyl-3-oxopropanoate

C4H5O4- — CID 5461058

IUPAC3-hydroxy-2-methyl-3-oxopropanoate
SMILESCC(C(=O)[O-])C(=O)O
InChIInChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1
InChIKeyZIYVHBGGAOATLY-UHFFFAOYSA-M
MW117.08 g/mol
LogP-1.54
Rot. Bonds2

About 3-hydroxy-2-methyl-3-oxopropanoate

3-hydroxy-2-methyl-3-oxopropanoate (PubChem CID 5461058) has the molecular formula C4H5O4- and a molecular weight of 117.08 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3-oxopropanoate
PubChem CID5461058
Molecular FormulaC4H5O4-
Molecular Weight117.08 g/mol
Exact Mass117.02
IUPAC Name3-hydroxy-2-methyl-3-oxopropanoate
SMILESCC(C(=O)[O-])C(=O)O
InChIInChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1
InChIKeyZIYVHBGGAOATLY-UHFFFAOYSA-M
XLogP-1.54
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.08
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-methyl-3-oxopropanoate 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

dilithium;2-methylpropanedioate
CID 87066943
disilver;2-methylpropanedioate
CID 121393244
sodium 2-methyl-3-oxobutanoate
CID 23705742
carbanylium;methane;2-methyl-3-oxobutanoate
CID 157226748
sodium 3-amino-2-methyl-3-oxopropanoate
CID 141024014
dioxozirconium;pentakis(2-methylpropanoate);2-methylpropanoic acid;hydrate
CID 162280682
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
calcium bis(2-methylpropanoate)
CID 102602609
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
dilithium bis(2-methylpropanoate)
CID 86626069
dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
CID 22382793

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3-oxopropanoate?
The IUPAC name of 3-hydroxy-2-methyl-3-oxopropanoate (CID 5461058) is 3-hydroxy-2-methyl-3-oxopropanoate.
What is the SMILES notation for 3-hydroxy-2-methyl-3-oxopropanoate?
The canonical SMILES for 3-hydroxy-2-methyl-3-oxopropanoate is CC(C(=O)[O-])C(=O)O.
What is the InChIKey of 3-hydroxy-2-methyl-3-oxopropanoate?
The InChIKey is ZIYVHBGGAOATLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1.
What are the key properties of 3-hydroxy-2-methyl-3-oxopropanoate?
3-hydroxy-2-methyl-3-oxopropanoate has a molecular weight of 117.08 g/mol, XLogP of -1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3-oxopropanoate is sourced from PubChem (CID 5461058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).