2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid

C5H10O2 — CID 102601087

IUPAC2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i1D3,2D3,3D2,4D
InChIKeyGWYFCOCPABKNJV-CBZKUFJVSA-N
MW111.19 g/mol
LogP1.12
Rot. Bonds4

About 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid

2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid (PubChem CID 102601087) has the molecular formula C5H10O2 and a molecular weight of 111.19 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid.

Molecular Properties

Compound Name2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid
PubChem CID102601087
Molecular FormulaC5H10O2
Molecular Weight111.19 g/mol
Exact Mass111.12
IUPAC Name2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)O
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i1D3,2D3,3D2,4D
InChIKeyGWYFCOCPABKNJV-CBZKUFJVSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid?
The IUPAC name of 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid (CID 102601087) is 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid.
What is the SMILES notation for 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid?
The canonical SMILES for 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid?
The InChIKey is GWYFCOCPABKNJV-CBZKUFJVSA-N. The full InChI is InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i1D3,2D3,3D2,4D.
What are the key properties of 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid?
2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid has a molecular weight of 111.19 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,4-hexadeuterio-3-(trideuteriomethyl)butanoic acid is sourced from PubChem (CID 102601087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).