3-[3-(cyclopentyloxy)phenyl]propanoic acid

• ChemBase ID: 268926
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(CCc1cc(OC2CCCC2)ccc1)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C14H18O3/c15-14(16)9-8-11-4-3-7-13(10-11)17-12-5-1-2-6-12/h3-4,7,10,12H,1-2,5-6,8-9H2,(H,15,16)
• InChIKey: VPDJVLCDSCICAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(cyclopentyloxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-(cyclopentyloxy)phenyl]propanoic acid
• Synonyms: 3-[3-(cyclopentyloxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD14529267
• PubChem SID: 164324836
• PubChem CID: 50990557

CALCULATED PROPERTIES

• Acid pKa: 4.195936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9300613
• LogD (pH = 7.4): 0.216376
• Log P: 3.2525933
• Molar Refractivity: 64.843 cm^3
• Polarizability: 25.516613 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.294

Product Information

• Purity: 95%