2-(trideuteriomethyl)propanedioic acid

C4H6O4 — CID 10820511

IUPAC2-(trideuteriomethyl)propanedioic acid
SMILES[2H]C([2H])([2H])C(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)/i1D3
InChIKeyZIYVHBGGAOATLY-FIBGUPNXSA-N
MW121.11 g/mol
LogP-0.21
Rot. Bonds3

About 2-(trideuteriomethyl)propanedioic acid

2-(trideuteriomethyl)propanedioic acid (PubChem CID 10820511) has the molecular formula C4H6O4 and a molecular weight of 121.11 g/mol. Its IUPAC name is 2-(trideuteriomethyl)propanedioic acid.

Molecular Properties

Compound Name2-(trideuteriomethyl)propanedioic acid
PubChem CID10820511
Molecular FormulaC4H6O4
Molecular Weight121.11 g/mol
Exact Mass121.05
IUPAC Name2-(trideuteriomethyl)propanedioic acid
SMILES[2H]C([2H])([2H])C(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)/i1D3
InChIKeyZIYVHBGGAOATLY-FIBGUPNXSA-N
XLogP-0.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.11
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methylmalonic Acid
CID 487
Malonic Acid
CID 867
Ethylmalonic acid
CID 11756
Dimethylmalonic acid
CID 11686
3-Methoxy-2-methyl-3-oxopropanoic acid
CID 300693
(2H2)Malonic (2H2)acid
CID 123087
3-Methoxy-3-oxopropanoic acid
CID 538366
2-Methylpropanedioate
CID 5459982
(1,3-~13~C_2_)Propanedioic acid
CID 16213460
Methanetricarboxylic acid
CID 274406
3,3,3-Trideuterio-2-methoxycarbonylpropanoic acid
CID 177799648
Malonic acid-2-13C
CID 11332425

Frequently Asked Questions

What is the IUPAC name of 2-(trideuteriomethyl)propanedioic acid?
The IUPAC name of 2-(trideuteriomethyl)propanedioic acid (CID 10820511) is 2-(trideuteriomethyl)propanedioic acid.
What is the SMILES notation for 2-(trideuteriomethyl)propanedioic acid?
The canonical SMILES for 2-(trideuteriomethyl)propanedioic acid is [2H]C([2H])([2H])C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(trideuteriomethyl)propanedioic acid?
The InChIKey is ZIYVHBGGAOATLY-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/i1D3.
What are the key properties of 2-(trideuteriomethyl)propanedioic acid?
2-(trideuteriomethyl)propanedioic acid has a molecular weight of 121.11 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trideuteriomethyl)propanedioic acid is sourced from PubChem (CID 10820511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).