ethyl 2-[(2,2-dimethylpropanoyl)oxy]benzoate

• ChemBase ID: 163135
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: c1ccc(c(c1)C(=O)OCC)OC(=O)C(C)(C)C
• Canonical SMILES: CCOC(=O)c1ccccc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C14H18O4/c1-5-17-12(15)10-8-6-7-9-11(10)18-13(16)14(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: GVCRFPHVGIWUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2,2-dimethylpropanoyl)oxy]benzoate
• IUPAC Traditional name: ethyl 2-[(2,2-dimethylpropanoyl)oxy]benzoate
• Synonyms: 2-(2,2-Dimethyl-1-oxopropoxy)benzoic Acid Ethyl Ester; 2-O-tert-Butoxycarbonyl-benzoic Acid Ethyl Ester

Database IDs

• CAS Number: 125305-20-6
• PubChem SID: 162257270
• PubChem CID: 71314327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.740328
• LogD (pH = 7.4): 3.740328
• Log P: 3.740328
• Molar Refractivity: 67.6667 cm^3
• Polarizability: 26.551447 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true