2-[(2-methylcyclohexyl)oxy]acetic acid

• ChemBase ID: 274142
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(COC1C(C)CCCC1)O
• Canonical SMILES: OC(=O)COC1CCCCC1C
• InChI: InChI=1S/C9H16O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: BASUHQLZULYDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylcyclohexyl)oxy]acetic acid
• IUPAC Traditional name: [(2-methylcyclohexyl)oxy]acetic acid
• Synonyms: 2-[(2-methylcyclohexyl)oxy]acetic acid

Database IDs

• MDL Number: MFCD09948378
• PubChem SID: 164330052
• PubChem CID: 23423116

CALCULATED PROPERTIES

• Acid pKa: 4.326389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5668905
• LogD (pH = 7.4): -1.1768482
• Log P: 1.7667761
• Molar Refractivity: 44.5829 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): 2.159

Product Information

• Purity: 95%