5-(4-tert-butylphenyl)cyclohexane-1,3-dione

• ChemBase ID: 59519
• Molecular Formular: C16H20O2
• Molecular Mass: 244.3288
• Monoisotopic Mass: 244.14632988
• SMILES: c1c(ccc(c1)C1CC(=O)CC(=O)C1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)C1CC(=O)CC(=O)C1)(C)C
• InChI: InChI=1S/C16H20O2/c1-16(2,3)13-6-4-11(5-7-13)12-8-14(17)10-15(18)9-12/h4-7,12H,8-10H2,1-3H3
• InChIKey: DOBCYMOHKDQMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(4-tert-butylphenyl)cyclohexane-1,3-dione
• Synonyms: 5-(4-tert-Butylphenyl)cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD13873932
• PubChem SID: 162064282
• PubChem CID: 3352663

CALCULATED PROPERTIES

• Acid pKa: 8.772289
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7865584
• LogD (pH = 7.4): 3.7687538
• Log P: 3.7867901
• Molar Refractivity: 72.2501 cm^3
• Polarizability: 28.08265 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false