2-(cyclopentyloxy)butanoic acid

• ChemBase ID: 274141
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C(OC1CCCC1)CC)O
• Canonical SMILES: CCC(C(=O)O)OC1CCCC1
• InChI: InChI=1S/C9H16O3/c1-2-8(9(10)11)12-7-5-3-4-6-7/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: LGKCVIZESXEACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12067173
• PubChem SID: 164330051
• PubChem CID: 43808822

CALCULATED PROPERTIES

• Acid pKa: 4.2769723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8023935
• LogD (pH = 7.4): -0.9311172
• Log P: 2.0485213
• Molar Refractivity: 44.5282 cm^3
• Polarizability: 17.81326 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%