3-(113C)methyl-2-oxo(413C)butanoic acid

C5H8O3 — CID 10419158

IUPAC3-(113C)methyl-2-oxo(413C)butanoic acid
SMILES[13CH3]C([13CH3])C(=O)C(=O)O
InChIInChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/i1+1,2+1
InChIKeyQHKABHOOEWYVLI-ZDOIIHCHSA-N
MW118.10 g/mol
LogP0.30
Rot. Bonds2

About 3-(113C)methyl-2-oxo(413C)butanoic acid

3-(113C)methyl-2-oxo(413C)butanoic acid (PubChem CID 10419158) has the molecular formula C5H8O3 and a molecular weight of 118.10 g/mol. Its IUPAC name is 3-(113C)methyl-2-oxo(413C)butanoic acid.

Molecular Properties

Compound Name3-(113C)methyl-2-oxo(413C)butanoic acid
PubChem CID10419158
Molecular FormulaC5H8O3
Molecular Weight118.10 g/mol
Exact Mass118.05
IUPAC Name3-(113C)methyl-2-oxo(413C)butanoic acid
SMILES[13CH3]C([13CH3])C(=O)C(=O)O
InChIInChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/i1+1,2+1
InChIKeyQHKABHOOEWYVLI-ZDOIIHCHSA-N
XLogP0.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.10
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(113C)methyl-2-oxo(413C)butanoic acid?
The IUPAC name of 3-(113C)methyl-2-oxo(413C)butanoic acid (CID 10419158) is 3-(113C)methyl-2-oxo(413C)butanoic acid.
What is the SMILES notation for 3-(113C)methyl-2-oxo(413C)butanoic acid?
The canonical SMILES for 3-(113C)methyl-2-oxo(413C)butanoic acid is [13CH3]C([13CH3])C(=O)C(=O)O.
What is the InChIKey of 3-(113C)methyl-2-oxo(413C)butanoic acid?
The InChIKey is QHKABHOOEWYVLI-ZDOIIHCHSA-N. The full InChI is InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/i1+1,2+1.
What are the key properties of 3-(113C)methyl-2-oxo(413C)butanoic acid?
3-(113C)methyl-2-oxo(413C)butanoic acid has a molecular weight of 118.10 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(113C)methyl-2-oxo(413C)butanoic acid is sourced from PubChem (CID 10419158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).