2,2-dideuterio-3-methylbutanoic acid

C5H10O2 — CID 10844347

IUPAC2,2-dideuterio-3-methylbutanoic acid
SMILES[2H]C([2H])(C(=O)O)C(C)C
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i3D2
InChIKeyGWYFCOCPABKNJV-SMZGMGDZSA-N
MW104.15 g/mol
LogP1.12
Rot. Bonds2

About 2,2-dideuterio-3-methylbutanoic acid

2,2-dideuterio-3-methylbutanoic acid (PubChem CID 10844347) has the molecular formula C5H10O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is 2,2-dideuterio-3-methylbutanoic acid.

Molecular Properties

Compound Name2,2-dideuterio-3-methylbutanoic acid
PubChem CID10844347
Molecular FormulaC5H10O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Name2,2-dideuterio-3-methylbutanoic acid
SMILES[2H]C([2H])(C(=O)O)C(C)C
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i3D2
InChIKeyGWYFCOCPABKNJV-SMZGMGDZSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Isobutyric Acid
CID 6590
Butyric Acid
CID 264
Isovaleric Acid
CID 10430
2-Methylbutanoic Acid
CID 8314
3-Methyl-2-oxobutanoic acid
CID 49
Isocaproic acid
CID 12587
2-Methylvaleric acid
CID 7341
2-Ethylbutyric acid
CID 6915
3-Methylpentanoic acid
CID 7755
tert-Butylacetic acid
CID 14057
Methylsuccinic acid
CID 10349
(S)-2-methylbutanoic acid
CID 448893

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-methylbutanoic acid?
The IUPAC name of 2,2-dideuterio-3-methylbutanoic acid (CID 10844347) is 2,2-dideuterio-3-methylbutanoic acid.
What is the SMILES notation for 2,2-dideuterio-3-methylbutanoic acid?
The canonical SMILES for 2,2-dideuterio-3-methylbutanoic acid is [2H]C([2H])(C(=O)O)C(C)C.
What is the InChIKey of 2,2-dideuterio-3-methylbutanoic acid?
The InChIKey is GWYFCOCPABKNJV-SMZGMGDZSA-N. The full InChI is InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i3D2.
What are the key properties of 2,2-dideuterio-3-methylbutanoic acid?
2,2-dideuterio-3-methylbutanoic acid has a molecular weight of 104.15 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-3-methylbutanoic acid is sourced from PubChem (CID 10844347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).