1-methoxycyclobutane-1-carboxylic acid

• ChemBase ID: 249173
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(C1(OC)CCC1)O
• Canonical SMILES: COC1(CCC1)C(=O)O
• InChI: InChI=1S/C6H10O3/c1-9-6(5(7)8)3-2-4-6/h2-4H2,1H3,(H,7,8)
• InChIKey: ZKGYKYOWKFMUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxycyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-methoxycyclobutane-1-carboxylic acid
• Synonyms: 1-methoxycyclobutane-1-carboxylic acid

Database IDs

• PubChem SID: 164305083
• PubChem CID: 23515090

CALCULATED PROPERTIES

• Acid pKa: 3.9300323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83594865
• LogD (pH = 7.4): -2.4570036
• Log P: 0.7408131
• Molar Refractivity: 30.9491 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.562

Product Information

• Purity: 95%