2,2-diethylbutanoic acid

• ChemBase ID: 238632
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(=O)(C(CC)(CC)CC)O
• Canonical SMILES: CCC(C(=O)O)(CC)CC
• InChI: InChI=1S/C8H16O2/c1-4-8(5-2,6-3)7(9)10/h4-6H2,1-3H3,(H,9,10)
• InChIKey: GHXNRYVDXNZXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethylbutanoic acid
• IUPAC Traditional name: 2,2-diethylbutanoic acid
• Synonyms: 2,2-diethylbutanoic acid

Database IDs

• MDL Number: MFCD00053496
• PubChem SID: 164294542
• PubChem CID: 219526

CALCULATED PROPERTIES

• Acid pKa: 5.0962286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3619804
• LogD (pH = 7.4): 0.6290618
• Log P: 2.9098966
• Molar Refractivity: 40.1491 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%