3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid

C4H6O3 — CID 87229171

IUPAC3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid
SMILES[2H][13CH]([13CH3])[13C](=O)[13C](=O)O
InChIInChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/i1+1,2+1D,3+1,4+1
InChIKeyTYEYBOSBBBHJIV-FQQBZDRFSA-N
MW107.06 g/mol
LogP0.05
Rot. Bonds2

About 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid

3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid (PubChem CID 87229171) has the molecular formula C4H6O3 and a molecular weight of 107.06 g/mol. Its IUPAC name is 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid.

Molecular Properties

Compound Name3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid
PubChem CID87229171
Molecular FormulaC4H6O3
Molecular Weight107.06 g/mol
Exact Mass107.05
IUPAC Name3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid
SMILES[2H][13CH]([13CH3])[13C](=O)[13C](=O)O
InChIInChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/i1+1,2+1D,3+1,4+1
InChIKeyTYEYBOSBBBHJIV-FQQBZDRFSA-N
XLogP0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.06
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 59959349
sodium 2-deuteriopropanoate
CID 23666812
2-oxobutanoic acid;hydrate
CID 87187128
3,3,4,4-tetradeuterio-2-oxo(413C)butanoic acid
CID 131953116
3,3,4,4,4-pentadeuterio-2-oxobutanoic acid
CID 162343609
3-deuteriobutan-2-one
CID 159540848
2-oxopentanoic acid;dihydrochloride
CID 143025577
3-deuteriobutan-2-one;propane
CID 158792015
formic acid;2-oxobutanoic acid
CID 121364705
acetaldehyde;2-oxobutanoic acid
CID 157461370
ethanol;oxalic acid
CID 172820699
copper;2-oxohexanoic acid
CID 88811226

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid?
The IUPAC name of 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid (CID 87229171) is 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid.
What is the SMILES notation for 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid?
The canonical SMILES for 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid is [2H][13CH]([13CH3])[13C](=O)[13C](=O)O.
What is the InChIKey of 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid?
The InChIKey is TYEYBOSBBBHJIV-FQQBZDRFSA-N. The full InChI is InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/i1+1,2+1D,3+1,4+1.
What are the key properties of 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid?
3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid has a molecular weight of 107.06 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid is sourced from PubChem (CID 87229171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).