1-(4-methoxyphenyl)-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 811749
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: C1(CCC(=O)CC1)(C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CCC(=O)CC1)C(=O)O
• InChI: InChI=1S/C14H16O4/c1-18-12-4-2-10(3-5-12)14(13(16)17)8-6-11(15)7-9-14/h2-5H,6-9H2,1H3,(H,16,17)
• InChIKey: NODRSUJSUMYDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 1-(4-METHOXYPHENYL)-4-OXO-CYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 887978-56-5

CALCULATED PROPERTIES

• Acid pKa: 4.0404115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.772362
• LogD (pH = 7.4): -0.8923481
• Log P: 2.2430859
• Molar Refractivity: 65.5465 cm^3
• Polarizability: 25.611206 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%