2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid

C4H8O2 — CID 10486801

IUPAC2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid
SMILES[2H]C([2H])([2H])C([2H])(C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/i1D3,2D3,3D
InChIKeyKQNPFQTWMSNSAP-YYWVXINBSA-N
MW95.15 g/mol
LogP0.73
Rot. Bonds3

About 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid

2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid (PubChem CID 10486801) has the molecular formula C4H8O2 and a molecular weight of 95.15 g/mol. Its IUPAC name is 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid.

Molecular Properties

Compound Name2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid
PubChem CID10486801
Molecular FormulaC4H8O2
Molecular Weight95.15 g/mol
Exact Mass95.10
IUPAC Name2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid
SMILES[2H]C([2H])([2H])C([2H])(C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/i1D3,2D3,3D
InChIKeyKQNPFQTWMSNSAP-YYWVXINBSA-N
XLogP0.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.15
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid?
The IUPAC name of 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid (CID 10486801) is 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid.
What is the SMILES notation for 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid?
The canonical SMILES for 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid is [2H]C([2H])([2H])C([2H])(C(=O)O)C([2H])([2H])[2H].
What is the InChIKey of 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid?
The InChIKey is KQNPFQTWMSNSAP-YYWVXINBSA-N. The full InChI is InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/i1D3,2D3,3D.
What are the key properties of 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid?
2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid has a molecular weight of 95.15 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoic acid is sourced from PubChem (CID 10486801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).