4-(2H-1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one

• ChemBase ID: 797270
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: C1(=O)CCC(CC1)(O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CCC(CC1)(O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H14O4/c14-10-3-5-13(15,6-4-10)9-1-2-11-12(7-9)17-8-16-11/h1-2,7,15H,3-6,8H2
• InChIKey: ISBCBGZLNXQEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one
• Synonyms: 4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone

Database IDs

• CAS Number: 150019-57-1

CALCULATED PROPERTIES

• Acid pKa: 13.995718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.372951
• LogD (pH = 7.4): 1.3729509
• Log P: 1.372951
• Molar Refractivity: 60.186 cm^3
• Polarizability: 23.827953 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%