1-(4-methoxyphenoxy)cyclohexane-1-carboxylic acid

• ChemBase ID: 120735
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C1(C(=O)O)(Oc2ccc(cc2)OC)CCCCC1
• Canonical SMILES: COc1ccc(cc1)OC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C14H18O4/c1-17-11-5-7-12(8-6-11)18-14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
• InChIKey: UKHWCTLXLNZKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenoxy)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenoxy)cyclohexane-1-carboxylic acid
• Synonyms: 1-(4-methoxyphenoxy)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162215088
• PubChem CID: 56828535

CALCULATED PROPERTIES

• Acid pKa: 3.6624894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3282642
• LogD (pH = 7.4): -0.15689413
• Log P: 3.1633043
• Molar Refractivity: 66.123 cm^3
• Polarizability: 26.21135 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true