1-(4-cyclohexylphenyl)-2,2-dihydroxyethan-1-one

• ChemBase ID: 294480
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1c(C(=O)C(O)O)ccc(c1)C1CCCCC1
• Canonical SMILES: OC(C(=O)c1ccc(cc1)C1CCCCC1)O
• InChI: InChI=1S/C14H18O3/c15-13(14(16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,14,16-17H,1-5H2
• InChIKey: CTYODVQCRLGLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclohexylphenyl)-2,2-dihydroxyethan-1-one
• IUPAC Traditional name: 1-(4-cyclohexylphenyl)-2,2-dihydroxyethanone
• Synonyms: 4-Cyclohexylphenylglyoxal hydrate

Database IDs

• CAS Number: 99433-89-3
• MDL Number: MFCD08272329
• PubChem SID: 180680011
• PubChem CID: 13532071

CALCULATED PROPERTIES

• Acid pKa: 10.564995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.539891
• LogD (pH = 7.4): 2.5395982
• Log P: 2.5398948
• Molar Refractivity: 65.553 cm^3
• Polarizability: 25.540152 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%