1-propylcyclobutane-1-carboxylic acid

• ChemBase ID: 237798
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(C1(CCC1)CCC)O
• Canonical SMILES: CCCC1(CCC1)C(=O)O
• InChI: InChI=1S/C8H14O2/c1-2-4-8(7(9)10)5-3-6-8/h2-6H2,1H3,(H,9,10)
• InChIKey: XYZNJVUTBREQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18253512
• PubChem SID: 164293708
• PubChem CID: 13152054

CALCULATED PROPERTIES

• Acid pKa: 4.846309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7059946
• LogD (pH = 7.4): -0.06508037
• Log P: 2.4461708
• Molar Refractivity: 38.3469 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%