3,3,4,4,4-pentadeuterio-2-oxobutanoic acid

C4H6O3 — CID 162343609

IUPAC3,3,4,4,4-pentadeuterio-2-oxobutanoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C(=O)C(=O)O
InChIInChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/i1D3,2D2
InChIKeyTYEYBOSBBBHJIV-ZBJDZAJPSA-N
MW107.12 g/mol
LogP0.05
Rot. Bonds3

About 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid

3,3,4,4,4-pentadeuterio-2-oxobutanoic acid (PubChem CID 162343609) has the molecular formula C4H6O3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid.

Molecular Properties

Compound Name3,3,4,4,4-pentadeuterio-2-oxobutanoic acid
PubChem CID162343609
Molecular FormulaC4H6O3
Molecular Weight107.12 g/mol
Exact Mass107.06
IUPAC Name3,3,4,4,4-pentadeuterio-2-oxobutanoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C(=O)C(=O)O
InChIInChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/i1D3,2D2
InChIKeyTYEYBOSBBBHJIV-ZBJDZAJPSA-N
XLogP0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
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

3,3,4,4-tetradeuterio-2-oxo(413C)butanoic acid
CID 131953116
3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid
CID 87229171
2-oxo-2-(1,1,2,2,2-pentadeuterioethylamino)acetic acid
CID 131708836
2-oxobutanoic acid;hydrate
CID 87187128
2-deuteriopropanoic acid;yttrium
CID 59959349
sodium 3,3,4,4,4-pentadeuteriobutanoate
CID 90470969
3-methylselanyl-2-oxopropanoic acid
CID 53297415
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;palladium
CID 87130936
2-oxopentanoic acid;dihydrochloride
CID 143025577
2,4-dioxopentanoic acid;rhodium
CID 87833287
2,4-dioxopentanoic acid;iridium
CID 87676479

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid?
The IUPAC name of 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid (CID 162343609) is 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid.
What is the SMILES notation for 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid?
The canonical SMILES for 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid is [2H]C([2H])([2H])C([2H])([2H])C(=O)C(=O)O.
What is the InChIKey of 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid?
The InChIKey is TYEYBOSBBBHJIV-ZBJDZAJPSA-N. The full InChI is InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/i1D3,2D2.
What are the key properties of 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid?
3,3,4,4,4-pentadeuterio-2-oxobutanoic acid has a molecular weight of 107.12 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentadeuterio-2-oxobutanoic acid is sourced from PubChem (CID 162343609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).