2-acetyl-5-methylphenyl 2-(propan-2-yloxy)benzoate

• ChemBase ID: 120255
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: C(=O)(c1c(OC(C)C)cccc1)Oc1c(ccc(c1)C)C(=O)C
• Canonical SMILES: CC(Oc1ccccc1C(=O)Oc1cc(C)ccc1C(=O)C)C
• InChI: InChI=1S/C19H20O4/c1-12(2)22-17-8-6-5-7-16(17)19(21)23-18-11-13(3)9-10-15(18)14(4)20/h5-12H,1-4H3
• InChIKey: OEIBFNGXBJQCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-5-methylphenyl 2-(propan-2-yloxy)benzoate
• IUPAC Traditional name: 2-acetyl-5-methylphenyl 2-isopropoxybenzoate
• Synonyms: 2-acetyl-5-methylphenyl 2-isopropoxybenzoate

Database IDs

• PubChem SID: 162214608
• PubChem CID: 50889271

CALCULATED PROPERTIES

• Acid pKa: 15.589462
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3214617
• LogD (pH = 7.4): 4.3214617
• Log P: 4.3214617
• Molar Refractivity: 88.9355 cm^3
• Polarizability: 34.179882 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds