3-methylcyclobutane-1-carboxylic acid

• ChemBase ID: 236478
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(C1CC(C1)C)O
• Canonical SMILES: CC1CC(C1)C(=O)O
• InChI: InChI=1S/C6H10O2/c1-4-2-5(3-4)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)
• InChIKey: ZLXHOVJKNATDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-methylcyclobutane-1-carboxylic acid
• Synonyms: 3-methylcyclobutane-1-carboxylic acid; 3-Methylcyclobutanecarboxylic acid

Database IDs

• CAS Number: 57252-83-2
• MDL Number: MFCD01734189
• PubChem SID: 164292388
• PubChem CID: 3044406

CALCULATED PROPERTIES

• Acid pKa: 4.722117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4439389
• LogD (pH = 7.4): -1.3335693
• Log P: 1.2880383
• Molar Refractivity: 29.1925 cm^3
• Polarizability: 11.591434 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%; 95+%; 97%