(2S)-2,3-dimethylbutanoic acid

C6H12O2 — CID 642234

IUPAC(2S)-2,3-dimethylbutanoic acid
SMILESCC(C)[C@H](C)C(=O)O
InChIInChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1
InChIKeyXFOASZQZPWEJAA-YFKPBYRVSA-N
MW116.16 g/mol
LogP1.36
Rot. Bonds2

About (2S)-2,3-dimethylbutanoic acid

(2S)-2,3-dimethylbutanoic acid (PubChem CID 642234) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (2S)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2,3-dimethylbutanoic acid
PubChem CID642234
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(2S)-2,3-dimethylbutanoic acid
SMILESCC(C)[C@H](C)C(=O)O
InChIInChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1
InChIKeyXFOASZQZPWEJAA-YFKPBYRVSA-N
XLogP1.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2,3-dimethylbutanoic acid (CID 642234) is (2S)-2,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2,3-dimethylbutanoic acid is CC(C)[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2,3-dimethylbutanoic acid?
The InChIKey is XFOASZQZPWEJAA-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1.
What are the key properties of (2S)-2,3-dimethylbutanoic acid?
(2S)-2,3-dimethylbutanoic acid has a molecular weight of 116.16 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 642234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).