2,2-dideuteriopropanedioic acid

C3H4O4 — CID 54147700

IUPAC2,2-dideuteriopropanedioic acid
SMILES[2H]C([2H])(C(=O)O)C(=O)O
InChIInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1D2
InChIKeyOFOBLEOULBTSOW-DICFDUPASA-N
MW106.07 g/mol
LogP-0.45
Rot. Bonds2

About 2,2-dideuteriopropanedioic acid

2,2-dideuteriopropanedioic acid (PubChem CID 54147700) has the molecular formula C3H4O4 and a molecular weight of 106.07 g/mol. Its IUPAC name is 2,2-dideuteriopropanedioic acid.

Molecular Properties

Compound Name2,2-dideuteriopropanedioic acid
PubChem CID54147700
Molecular FormulaC3H4O4
Molecular Weight106.07 g/mol
Exact Mass106.02
IUPAC Name2,2-dideuteriopropanedioic acid
SMILES[2H]C([2H])(C(=O)O)C(=O)O
InChIInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1D2
InChIKeyOFOBLEOULBTSOW-DICFDUPASA-N
XLogP-0.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.07
LogP ≤ 5-0.45
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuteriopropanedioic acid?
The IUPAC name of 2,2-dideuteriopropanedioic acid (CID 54147700) is 2,2-dideuteriopropanedioic acid.
What is the SMILES notation for 2,2-dideuteriopropanedioic acid?
The canonical SMILES for 2,2-dideuteriopropanedioic acid is [2H]C([2H])(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-dideuteriopropanedioic acid?
The InChIKey is OFOBLEOULBTSOW-DICFDUPASA-N. The full InChI is InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1D2.
What are the key properties of 2,2-dideuteriopropanedioic acid?
2,2-dideuteriopropanedioic acid has a molecular weight of 106.07 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuteriopropanedioic acid is sourced from PubChem (CID 54147700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).