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

• ChemBase ID: 237312
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C1(C(=O)O)(CC(C)C)CCC1
• Canonical SMILES: CC(CC1(CCC1)C(=O)O)C
• InChI: InChI=1S/C9H16O2/c1-7(2)6-9(8(10)11)4-3-5-9/h7H,3-6H2,1-2H3,(H,10,11)
• InChIKey: USBGKMQRCNIFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18253513
• PubChem SID: 164293222
• PubChem CID: 53485729

CALCULATED PROPERTIES

• Acid pKa: 4.9069567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0419207
• LogD (pH = 7.4): 0.2769581
• Log P: 2.7331898
• Molar Refractivity: 42.8955 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%