2-(1-methylcyclobutoxy)acetic acid

• ChemBase ID: 285329
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(=O)(COC1(CCC1)C)O
• Canonical SMILES: OC(=O)COC1(C)CCC1
• InChI: InChI=1S/C7H12O3/c1-7(3-2-4-7)10-5-6(8)9/h2-5H2,1H3,(H,8,9)
• InChIKey: WBUXWZSGUZVTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylcyclobutoxy)acetic acid
• IUPAC Traditional name: (1-methylcyclobutoxy)acetic acid
• Synonyms: 2-(1-methylcyclobutoxy)acetic acid

Database IDs

• MDL Number: MFCD22421926
• PubChem SID: 180670860
• PubChem CID: 73994672

CALCULATED PROPERTIES

• Acid pKa: 4.1489205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5738985
• LogD (pH = 7.4): -2.2743099
• Log P: 0.79324263
• Molar Refractivity: 35.5475 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%