ethyl 4-oxo-4-(pentamethylphenyl)but-2-enoate

• ChemBase ID: 86115
• Molecular Formular: C17H22O3
• Molecular Mass: 274.35478
• Monoisotopic Mass: 274.15689456
• SMILES: O=C(/C=C/C(=O)c1c(c(c(c(c1C)C)C)C)C)OCC
• Canonical SMILES: CCOC(=O)/C=C/C(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C17H22O3/c1-7-20-16(19)9-8-15(18)17-13(5)11(3)10(2)12(4)14(17)6/h8-9H,7H2,1-6H3
• InChIKey: HAJUURKPOBXIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-4-(pentamethylphenyl)but-2-enoate
• IUPAC Traditional name: ethyl 4-oxo-4-(pentamethylphenyl)but-2-enoate
• Synonyms: ethyl 4-oxo-4-(2,3,4,5,6-pentamethylphenyl)but-2-enoate

Database IDs

• MDL Number: MFCD00115038
• PubChem SID: 162073231
• PubChem CID: 5712489

CALCULATED PROPERTIES

• Acid pKa: 13.709075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.016467
• LogD (pH = 7.4): 5.016467
• Log P: 5.016467
• Molar Refractivity: 83.1478 cm^3
• Polarizability: 30.773008 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false