2-hydroxy-2-methyl-3-oxobutanoic acid

C5H8O4 — CID 22

IUPAC2-hydroxy-2-methyl-3-oxobutanoic acid
SMILESCC(=O)C(C)(O)C(=O)O
InChIInChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)
InChIKeyNMDWGEGFJUBKLB-UHFFFAOYSA-N
MW132.11 g/mol
LogP-0.59
Rot. Bonds2

About 2-hydroxy-2-methyl-3-oxobutanoic acid

2-hydroxy-2-methyl-3-oxobutanoic acid (PubChem CID 22) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-oxobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-oxobutanoic acid
PubChem CID22
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name2-hydroxy-2-methyl-3-oxobutanoic acid
SMILESCC(=O)C(C)(O)C(=O)O
InChIInChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)
InChIKeyNMDWGEGFJUBKLB-UHFFFAOYSA-N
XLogP-0.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-oxobutanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-oxobutanoic acid (CID 22) is 2-hydroxy-2-methyl-3-oxobutanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-oxobutanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-oxobutanoic acid is CC(=O)C(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-oxobutanoic acid?
The InChIKey is NMDWGEGFJUBKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8).
What are the key properties of 2-hydroxy-2-methyl-3-oxobutanoic acid?
2-hydroxy-2-methyl-3-oxobutanoic acid has a molecular weight of 132.11 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-oxobutanoic acid is sourced from PubChem (CID 22), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).