1-(methoxymethyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 143991
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: COCC1(CCC1)C(=O)O
• Canonical SMILES: COCC1(CCC1)C(=O)O
• InChI: InChI=1S/C7H12O3/c1-10-5-7(6(8)9)3-2-4-7/h2-5H2,1H3,(H,8,9)
• InChIKey: RCYWGWYQQBABKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(methoxymethyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(Methoxymethyl)cyclobutanecarboxylic acid; 1-(methoxymethyl)cyclobutanecarboxylic acid

Database IDs

• CAS Number: 1082766-22-0
• MDL Number: MFCD11505299
• PubChem SID: 162238208
• PubChem CID: 29893137

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.18776625
• LogD (pH = 7.4): -1.9480194
• Log P: 0.91938883
• Molar Refractivity: 35.6708 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.4265323
• H Acceptors: 3

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H12O3

DETAILS

Sigma Aldrich - CBR00313

Other Notes
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