2-(cyclohexyloxy)butanoic acid

• ChemBase ID: 238428
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(C(OC1CCCCC1)CC)O
• Canonical SMILES: CCC(C(=O)O)OC1CCCCC1
• InChI: InChI=1S/C10H18O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,11,12)
• InChIKey: GTJWOEVIXCZUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12067172
• PubChem SID: 164294338
• PubChem CID: 21114142

CALCULATED PROPERTIES

• Acid pKa: 4.34408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3096864
• LogD (pH = 7.4): -0.4373767
• Log P: 2.49309
• Molar Refractivity: 49.1292 cm^3
• Polarizability: 19.645252 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.478

Product Information

• Purity: 95%