2,2,3,3-tetradeuteriobutanedioic acid

C4H6O4 — CID 12998487

IUPAC2,2,3,3-tetradeuteriobutanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C(=O)O
InChIInChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D2,2D2
InChIKeyKDYFGRWQOYBRFD-LNLMKGTHSA-N
MW122.11 g/mol
LogP-0.06
Rot. Bonds3

About 2,2,3,3-tetradeuteriobutanedioic acid

2,2,3,3-tetradeuteriobutanedioic acid (PubChem CID 12998487) has the molecular formula C4H6O4 and a molecular weight of 122.11 g/mol. Its IUPAC name is 2,2,3,3-tetradeuteriobutanedioic acid.

Molecular Properties

Compound Name2,2,3,3-tetradeuteriobutanedioic acid
PubChem CID12998487
Molecular FormulaC4H6O4
Molecular Weight122.11 g/mol
Exact Mass122.05
IUPAC Name2,2,3,3-tetradeuteriobutanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C(=O)O
InChIInChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D2,2D2
InChIKeyKDYFGRWQOYBRFD-LNLMKGTHSA-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 ≤ 500122.11
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
2,2-dideuteriobutanedioic acid
CID 87143155
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
2,2,4,4-tetradeuteriopentanoic acid
CID 89368666
(4R)-4-amino-2,2,3,3,4-pentadeuteriobutanoic acid
CID 159995067
2,3-dideuteriobutanedioic acid
CID 11116041
2,2,3,3,4,4,5,5,6,6-decadeuterio-6-hydroxyhexanoic acid
CID 71309827
2-deuteriopropanoic acid;yttrium
CID 59959349
butanoic acid;bis(2,2-dideuteriobutanoic acid)
CID 163500105
6-amino-2,2,3,3,4,4-hexadeuteriohexanoic acid
CID 46243937
2,2,3,3,4,4,5,5,7,7,7-undecadeuterio-6-oxoheptanoic acid
CID 132990720
2-amino-2,3,3,4,4-pentadeuterio(2,5-13C2)pentanedioic acid
CID 51037439

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetradeuteriobutanedioic acid?
The IUPAC name of 2,2,3,3-tetradeuteriobutanedioic acid (CID 12998487) is 2,2,3,3-tetradeuteriobutanedioic acid.
What is the SMILES notation for 2,2,3,3-tetradeuteriobutanedioic acid?
The canonical SMILES for 2,2,3,3-tetradeuteriobutanedioic acid is [2H]C([2H])(C(=O)O)C([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,3,3-tetradeuteriobutanedioic acid?
The InChIKey is KDYFGRWQOYBRFD-LNLMKGTHSA-N. The full InChI is InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D2,2D2.
What are the key properties of 2,2,3,3-tetradeuteriobutanedioic acid?
2,2,3,3-tetradeuteriobutanedioic acid has a molecular weight of 122.11 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 2,2,3,3-tetradeuteriobutanedioic acid is sourced from PubChem (CID 12998487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).