3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid

C4H8O3 — CID 10486812

IUPAC3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid
SMILES[2H]C([2H])([2H])C(O)(C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/i1D3,2D3
InChIKeyBWLBGMIXKSTLSX-WFGJKAKNSA-N
MW110.14 g/mol
LogP-0.16
Rot. Bonds3

About 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid

3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid (PubChem CID 10486812) has the molecular formula C4H8O3 and a molecular weight of 110.14 g/mol. Its IUPAC name is 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid
PubChem CID10486812
Molecular FormulaC4H8O3
Molecular Weight110.14 g/mol
Exact Mass110.09
IUPAC Name3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid
SMILES[2H]C([2H])([2H])C(O)(C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/i1D3,2D3
InChIKeyBWLBGMIXKSTLSX-WFGJKAKNSA-N
XLogP-0.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
2-[chloro(dideuterio)methyl]-3,3,3-trideuterio-2-hydroxypropanoic acid
CID 10630616
3-hydroxy-3-(trideuteriomethyl)pentanedioic acid
CID 15558722
3-hydroxy-2,2,3,4,4-pentamethylpentanoic acid
CID 105443227
2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
CID 118042012
2-bromo-2-hydroxypropanoic acid
CID 88707429
carbonic acid;2-methylpropan-2-ol
CID 87955021
2,2-dimethylpropanoic acid
CID 87781698
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785
bis(2,3-dihydroxy-2,3-dimethylbutanedioic acid);bis(oxovanadium)
CID 5255084
methylsulfanylmethanetricarboxylic acid
CID 119096523
(2S,3S)-2,3-ditert-butyl-2,3-dihydroxybutanedioic acid
CID 151227491

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid?
The IUPAC name of 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid (CID 10486812) is 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid?
The canonical SMILES for 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid is [2H]C([2H])([2H])C(O)(C(=O)O)C([2H])([2H])[2H].
What is the InChIKey of 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid?
The InChIKey is BWLBGMIXKSTLSX-WFGJKAKNSA-N. The full InChI is InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/i1D3,2D3.
What are the key properties of 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid?
3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid has a molecular weight of 110.14 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid is sourced from PubChem (CID 10486812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).