2,2-dideuteriobutanedioic acid

C4H6O4 — CID 87143155

IUPAC2,2-dideuteriobutanedioic acid
SMILES[2H]C([2H])(CC(=O)O)C(=O)O
InChIInChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D2
InChIKeyKDYFGRWQOYBRFD-DICFDUPASA-N
MW120.10 g/mol
LogP-0.06
Rot. Bonds3

About 2,2-dideuteriobutanedioic acid

2,2-dideuteriobutanedioic acid (PubChem CID 87143155) has the molecular formula C4H6O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is 2,2-dideuteriobutanedioic acid.

Molecular Properties

Compound Name2,2-dideuteriobutanedioic acid
PubChem CID87143155
Molecular FormulaC4H6O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name2,2-dideuteriobutanedioic acid
SMILES[2H]C([2H])(CC(=O)O)C(=O)O
InChIInChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D2
InChIKeyKDYFGRWQOYBRFD-DICFDUPASA-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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Related Compounds

2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
2,2,3,3,4,4-hexadeuteriopentanedioic acid
CID 56845854
butanoic acid;bis(2,2-dideuteriobutanoic acid)
CID 163500105
3-amino-3-deuteriopropanoic acid
CID 11829360
trisodium;butanedioic acid
CID 175698490
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
2,2,3,3,4-pentadeuterio-4-hydroxybutanoic acid
CID 73387054
3,3,4-trideuterio-4-hydroxybutanoic acid
CID 73387053
2,2,4,4-tetradeuteriopentanoic acid
CID 89368666

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuteriobutanedioic acid?
The IUPAC name of 2,2-dideuteriobutanedioic acid (CID 87143155) is 2,2-dideuteriobutanedioic acid.
What is the SMILES notation for 2,2-dideuteriobutanedioic acid?
The canonical SMILES for 2,2-dideuteriobutanedioic acid is [2H]C([2H])(CC(=O)O)C(=O)O.
What is the InChIKey of 2,2-dideuteriobutanedioic acid?
The InChIKey is KDYFGRWQOYBRFD-DICFDUPASA-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.
What are the key properties of 2,2-dideuteriobutanedioic acid?
2,2-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 2,2-dideuteriobutanedioic acid is sourced from PubChem (CID 87143155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).