1-(2-methoxyethyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 238568
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C1(CCC1)CCOC)O
• Canonical SMILES: COCCC1(CCC1)C(=O)O
• InChI: InChI=1S/C8H14O3/c1-11-6-5-8(7(9)10)3-2-4-8/h2-6H2,1H3,(H,9,10)
• InChIKey: NJUQWVXKMXQFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(2-methoxyethyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD21131440
• PubChem SID: 164294478
• PubChem CID: 65194514

CALCULATED PROPERTIES

• Acid pKa: 4.55478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21729153
• LogD (pH = 7.4): -1.5561199
• Log P: 1.20805
• Molar Refractivity: 40.4258 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%