5-[3-methoxy-4-(propan-2-yloxy)phenyl]cyclohexane-1,3-dione

• ChemBase ID: 59520
• Molecular Formular: C16H20O4
• Molecular Mass: 276.3276
• Monoisotopic Mass: 276.13615912
• SMILES: c1c(c(cc(c1)C1CC(=O)CC(=O)C1)OC)OC(C)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CC(=O)CC(=O)C1
• InChI: InChI=1S/C16H20O4/c1-10(2)20-15-5-4-11(8-16(15)19-3)12-6-13(17)9-14(18)7-12/h4-5,8,10,12H,6-7,9H2,1-3H3
• InChIKey: ZIEUSLXWERFDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-methoxy-4-(propan-2-yloxy)phenyl]cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(4-isopropoxy-3-methoxyphenyl)cyclohexane-1,3-dione
• Synonyms: 5-(4-Isopropoxy-3-methoxyphenyl)cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD18064656
• PubChem SID: 162064283
• PubChem CID: 51342236

CALCULATED PROPERTIES

• Acid pKa: 8.760556
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6995363
• LogD (pH = 7.4): 2.6812546
• Log P: 2.6997745
• Molar Refractivity: 75.678 cm^3
• Polarizability: 29.518696 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false