3-hydroxy-5-[4-(propan-2-yl)phenyl]cyclohex-2-en-1-one

• ChemBase ID: 59534
• Molecular Formular: C15H18O2
• Molecular Mass: 230.30222
• Monoisotopic Mass: 230.13067982
• SMILES: C1=C(CC(CC1=O)c1ccc(cc1)C(C)C)O
• Canonical SMILES: OC1=CC(=O)CC(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H18O2/c1-10(2)11-3-5-12(6-4-11)13-7-14(16)9-15(17)8-13/h3-6,9-10,13,16H,7-8H2,1-2H3
• InChIKey: RXEIWXKGLKGRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-[4-(propan-2-yl)phenyl]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-hydroxy-5-(4-isopropylphenyl)cyclohex-2-en-1-one
• Synonyms: 3-Hydroxy-5-(4-isopropylphenyl)cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD18064661
• PubChem SID: 162064297
• PubChem CID: 13717871

CALCULATED PROPERTIES

• Acid pKa: 9.030705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3249676
• LogD (pH = 7.4): 3.3150513
• Log P: 3.3250957
• Molar Refractivity: 70.2214 cm^3
• Polarizability: 26.549644 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false