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

• ChemBase ID: 240151
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C1(CCC1)CCOCC)O
• Canonical SMILES: CCOCCC1(CCC1)C(=O)O
• InChI: InChI=1S/C9H16O3/c1-2-12-7-6-9(8(10)11)4-3-5-9/h2-7H2,1H3,(H,10,11)
• InChIKey: CZYYYFMXBNJDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21131446
• PubChem SID: 164296061
• PubChem CID: 65194967

CALCULATED PROPERTIES

• Acid pKa: 4.6348557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6451172
• LogD (pH = 7.4): -1.1320821
• Log P: 1.564858
• Molar Refractivity: 45.1744 cm^3
• Polarizability: 17.81326 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%