3-cyclopropyl-3-hydroxybutanoic acid

• ChemBase ID: 243548
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(CC(=O)O)(C1CC1)(O)C
• Canonical SMILES: OC(=O)CC(C1CC1)(O)C
• InChI: InChI=1S/C7H12O3/c1-7(10,4-6(8)9)5-2-3-5/h5,10H,2-4H2,1H3,(H,8,9)
• InChIKey: JJFXQJBFHPQYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-3-hydroxybutanoic acid
• IUPAC Traditional name: 3-cyclopropyl-3-hydroxybutanoic acid
• Synonyms: 3-cyclopropyl-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD16749096
• PubChem SID: 164299458
• PubChem CID: 62394169

CALCULATED PROPERTIES

• Acid pKa: 4.5159826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70831245
• LogD (pH = 7.4): -2.4786725
• Log P: 0.31734
• Molar Refractivity: 35.2957 cm^3
• Polarizability: 14.09045 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%