2-(cyclohexyloxy)propanoic acid

• ChemBase ID: 274436
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C(OC1CCCCC1)C)O
• Canonical SMILES: CC(C(=O)O)OC1CCCCC1
• InChI: InChI=1S/C9H16O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: XXSOJJJQCLCSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12145311
• PubChem SID: 164330346
• PubChem CID: 13806062

CALCULATED PROPERTIES

• Acid pKa: 4.2808485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7280776
• LogD (pH = 7.4): -1.0062859
• Log P: 1.9705675
• Molar Refractivity: 44.6052 cm^3
• Polarizability: 17.81326 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%