1-(3,4-dimethoxyphenyl)-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 811750
• Molecular Formular: C15H18O5
• Molecular Mass: 278.30042
• Monoisotopic Mass: 278.11542368
• SMILES: C1(CCC(=O)CC1)(C(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1(CCC(=O)CC1)C(=O)O
• InChI: InChI=1S/C15H18O5/c1-19-12-4-3-10(9-13(12)20-2)15(14(17)18)7-5-11(16)6-8-15/h3-4,9H,5-8H2,1-2H3,(H,17,18)
• InChIKey: YLJKQDCUVKTPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 1-(3,4-DIMETHOXYPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 887978-64-5

CALCULATED PROPERTIES

• Acid pKa: 3.8623536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44341436
• LogD (pH = 7.4): -1.1472192
• Log P: 2.0854144
• Molar Refractivity: 72.0097 cm^3
• Polarizability: 28.154303 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%