2-[4-(propan-2-yloxy)phenyl]cyclopentan-1-one

• ChemBase ID: 247434
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C1(=O)C(c2ccc(OC(C)C)cc2)CCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C1CCCC1=O)C
• InChI: InChI=1S/C14H18O2/c1-10(2)16-12-8-6-11(7-9-12)13-4-3-5-14(13)15/h6-10,13H,3-5H2,1-2H3
• InChIKey: WEORLVGMPWWQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yloxy)phenyl]cyclopentan-1-one
• IUPAC Traditional name: 2-(4-isopropoxyphenyl)cyclopentan-1-one
• Synonyms: 2-[4-(propan-2-yloxy)phenyl]cyclopentan-1-one

Database IDs

• MDL Number: MFCD17224056
• PubChem SID: 164303344
• PubChem CID: 62796657

CALCULATED PROPERTIES

• Acid pKa: 16.45841
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3361275
• LogD (pH = 7.4): 3.3361275
• Log P: 3.3361275
• Molar Refractivity: 63.9465 cm^3
• Polarizability: 25.07948 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.691

Product Information

• Purity: 95%