2-[(3-methylcyclohexyl)oxy]acetic acid

• ChemBase ID: 273950
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(COC1CC(CCC1)C)O
• Canonical SMILES: CC1CCCC(C1)OCC(=O)O
• InChI: InChI=1S/C9H16O3/c1-7-3-2-4-8(5-7)12-6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: IWUPRZKKCJLIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylcyclohexyl)oxy]acetic acid
• IUPAC Traditional name: [(3-methylcyclohexyl)oxy]acetic acid
• Synonyms: 2-[(3-methylcyclohexyl)oxy]acetic acid

Database IDs

• MDL Number: MFCD11196133
• PubChem SID: 164329860
• PubChem CID: 21505101

CALCULATED PROPERTIES

• Acid pKa: 4.326392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48893973
• LogD (pH = 7.4): -1.2547995
• Log P: 1.6888224
• Molar Refractivity: 44.6599 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%