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

• ChemBase ID: 85109
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: O=C([C@H](C(C)(C)C)Cl)O
• Canonical SMILES: Cl[C@@H](C(C)(C)C)C(=O)O
• InChI: InChI=1S/C6H11ClO2/c1-6(2,3)4(7)5(8)9/h4H,1-3H3,(H,8,9)/t4-/m1/s1
• InChIKey: MRMBZUFUXAUVPR-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-chloro-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-chloro-3,3-dimethylbutanoic acid
• Synonyms: 2-chloro-3,3-dimethylbutanoic acid

Database IDs

• MDL Number: MFCD00239272
• PubChem SID: 162072225
• PubChem CID: 2795133

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.76586145
• LogD (pH = 7.4): -0.929721
• Log P: 2.1482584
• Molar Refractivity: 35.2845 cm^3
• Polarizability: 14.197819 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.132885
• H Acceptors: 2