3-(cyclopentyloxy)benzoic acid

• ChemBase ID: 272439
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(c1cc(OC2CCCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C12H14O3/c13-12(14)9-4-3-7-11(8-9)15-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6H2,(H,13,14)
• InChIKey: GFTZDGGMZKVKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentyloxy)benzoic acid
• IUPAC Traditional name: 3-(cyclopentyloxy)benzoic acid
• Synonyms: 3-(cyclopentyloxy)benzoic acid

Database IDs

• MDL Number: MFCD09735105
• PubChem SID: 164328349
• PubChem CID: 15225605

CALCULATED PROPERTIES

• Acid pKa: 3.8376553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1620235
• LogD (pH = 7.4): -0.41682473
• Log P: 2.8278594
• Molar Refractivity: 56.1906 cm^3
• Polarizability: 21.812984 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.496

Product Information

• Purity: 95%