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

3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid
CID 169445830
3-methylbutanoic acid
CID 20849036
2-deuteriopropanoic acid;yttrium
CID 59959349
(3R)-2,2,3-trideuterio-3-hydroxybutanedioic acid
CID 101429368
CID 87948469
CID 87948469
argon;3-methylbutanoic acid
CID 158006921
(2R)-2,3,3,4-tetradeuterio-4-methylpentanoic acid
CID 157418219
hydrazine;3-methylbutanoic acid
CID 175217584
2,3-dideuteriobutanedioic acid
CID 11116041
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
acetic acid;2-methylbutane
CID 172862544
carbonic acid;(2S)-propane-1,2-diol
CID 70700046

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).