2-(cyclopentyloxy)benzoic acid

• ChemBase ID: 273156
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(C(=O)O)c(OC2CCCC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OC1CCCC1
• InChI: InChI=1S/C12H14O3/c13-12(14)10-7-3-4-8-11(10)15-9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,13,14)
• InChIKey: RNMYGQSMHXPHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentyloxy)benzoic acid
• IUPAC Traditional name: 2-(cyclopentyloxy)benzoic acid
• Synonyms: 2-(cyclopentyloxy)benzoic acid

Database IDs

• MDL Number: MFCD09727764
• PubChem SID: 164329066
• PubChem CID: 14955530

CALCULATED PROPERTIES

• Acid pKa: 3.7131593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.041766
• LogD (pH = 7.4): -0.47226453
• Log P: 2.8278594
• Molar Refractivity: 56.1906 cm^3
• Polarizability: 21.815186 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%