2-bromo-2-propylpentanoic acid

• ChemBase ID: 241289
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: C(=O)(C(Br)(CCC)CCC)O
• Canonical SMILES: CCCC(C(=O)O)(CCC)Br
• InChI: InChI=1S/C8H15BrO2/c1-3-5-8(9,6-4-2)7(10)11/h3-6H2,1-2H3,(H,10,11)
• InChIKey: VKEWQHFBEKFBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-propylpentanoic acid
• IUPAC Traditional name: 2-bromo-2-propylpentanoic acid
• Synonyms: 2-bromo-2-propylpentanoic acid

Database IDs

• MDL Number: MFCD22578470
• PubChem SID: 164297199
• PubChem CID: 54396285

CALCULATED PROPERTIES

• Acid pKa: 3.6082442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5478011
• LogD (pH = 7.4): 0.095060736
• Log P: 3.4352057
• Molar Refractivity: 47.8376 cm^3
• Polarizability: 18.796566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%