2-(cyclopentyloxy)-2-phenylacetic acid

• ChemBase ID: 268678
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(C(=O)O)(OC1CCCC1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)OC1CCCC1
• InChI: InChI=1S/C13H16O3/c14-13(15)12(10-6-2-1-3-7-10)16-11-8-4-5-9-11/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)
• InChIKey: MAMLQTTUXSMYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentyloxy)-2-phenylacetic acid
• IUPAC Traditional name: (cyclopentyloxy)(phenyl)acetic acid
• Synonyms: 2-(cyclopentyloxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD12145314
• PubChem SID: 164324588
• PubChem CID: 43424354

CALCULATED PROPERTIES

• Acid pKa: 4.0198684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.403248
• LogD (pH = 7.4): -0.25389922
• Log P: 2.8936641
• Molar Refractivity: 59.8682 cm^3
• Polarizability: 23.688913 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.696

Product Information

• Purity: 95%