1-[(2,2-diphenylacetyl)oxy]cyclohexane-1-carboxylic acid

• ChemBase ID: 252878
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: C(=O)(OC1(C(=O)O)CCCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)OC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C21H22O4/c22-19(25-21(20(23)24)14-8-3-9-15-21)18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H,23,24)
• InChIKey: PRDFIVUVDAGPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-diphenylacetyl)oxy]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(2,2-diphenylacetyl)oxy]cyclohexane-1-carboxylic acid
• Synonyms: 1-[(2,2-diphenylacetyl)oxy]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08863879
• PubChem SID: 164308788
• PubChem CID: 16372749

CALCULATED PROPERTIES

• Acid pKa: 3.9799962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.410383
• LogD (pH = 7.4): 1.7686483
• Log P: 4.9390793
• Molar Refractivity: 93.9428 cm^3
• Polarizability: 37.0358 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.711

Product Information

• Purity: 95%