3-hydroxy-3-methylcyclobutane-1-carboxylic acid

• ChemBase ID: 289909
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: O=C(C1CC(C)(O)C1)O
• Canonical SMILES: OC(=O)C1CC(C1)(C)O
• InChI: InChI=1S/C6H10O3/c1-6(9)2-4(3-6)5(7)8/h4,9H,2-3H2,1H3,(H,7,8)
• InChIKey: GJFHHQJYZGSYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-methylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-3-methylcyclobutane-1-carboxylic acid
• Synonyms: 3-Hydroxy-3-methylcyclobutanecarboxylic acid

Database IDs

• CAS Number: 16286-86-5
• PubChem SID: 180675440
• PubChem CID: 55302349

CALCULATED PROPERTIES

• Acid pKa: 4.384003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2514848
• LogD (pH = 7.4): -3.0054052
• Log P: -0.105122685
• Molar Refractivity: 30.9516 cm^3
• Polarizability: 12.270841 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%