4-(cyclopentyloxy)benzoic acid

• ChemBase ID: 124412
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(c1ccc(OC2CCCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C12H14O3/c13-12(14)9-5-7-11(8-6-9)15-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,13,14)
• InChIKey: NSTJDFGPPOXIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentyloxy)benzoic acid
• IUPAC Traditional name: 4-(cyclopentyloxy)benzoic acid
• Synonyms: 4-(cyclopentyloxy)benzoic acid

Database IDs

• MDL Number: MFCD03233617
• PubChem SID: 162218765
• PubChem CID: 735307

CALCULATED PROPERTIES

• Acid pKa: 4.358296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6576706
• LogD (pH = 7.4): -0.09193648
• Log P: 2.8278594
• Molar Refractivity: 56.1906 cm^3
• Polarizability: 21.812452 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.496

Product Information

• Purity: 95%