2,3-dideuteriobutanedioic acid

C4H6O4 — CID 11116041

IUPAC2,3-dideuteriobutanedioic acid
SMILES[2H]C(C(=O)O)C([2H])C(=O)O
InChIInChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D,2D
InChIKeyKDYFGRWQOYBRFD-QDNHWIQGSA-N
MW120.10 g/mol
LogP-0.06
Rot. Bonds3

About 2,3-dideuteriobutanedioic acid

2,3-dideuteriobutanedioic acid (PubChem CID 11116041) has the molecular formula C4H6O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is 2,3-dideuteriobutanedioic acid.

Molecular Properties

Compound Name2,3-dideuteriobutanedioic acid
PubChem CID11116041
Molecular FormulaC4H6O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name2,3-dideuteriobutanedioic acid
SMILES[2H]C(C(=O)O)C([2H])C(=O)O
InChIInChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D,2D
InChIKeyKDYFGRWQOYBRFD-QDNHWIQGSA-N
XLogP-0.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dideuteriobutanedioic acid?
The IUPAC name of 2,3-dideuteriobutanedioic acid (CID 11116041) is 2,3-dideuteriobutanedioic acid.
What is the SMILES notation for 2,3-dideuteriobutanedioic acid?
The canonical SMILES for 2,3-dideuteriobutanedioic acid is [2H]C(C(=O)O)C([2H])C(=O)O.
What is the InChIKey of 2,3-dideuteriobutanedioic acid?
The InChIKey is KDYFGRWQOYBRFD-QDNHWIQGSA-N. The full InChI is InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D,2D.
What are the key properties of 2,3-dideuteriobutanedioic acid?
2,3-dideuteriobutanedioic acid has a molecular weight of 120.10 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dideuteriobutanedioic acid is sourced from PubChem (CID 11116041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).