3,3,5,5-tetramethyl-6-(2-phenylethynyl)oxane-2,4-dione

• ChemBase ID: 192026
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: C1(C(=O)C(C(OC1=O)C#Cc1ccccc1)(C)C)(C)C
• Canonical SMILES: O=C1OC(C#Cc2ccccc2)C(C(=O)C1(C)C)(C)C
• InChI: InChI=1S/C17H18O3/c1-16(2)13(11-10-12-8-6-5-7-9-12)20-15(19)17(3,4)14(16)18/h5-9,13H,1-4H3
• InChIKey: PFPOMUKRYABAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5,5-tetramethyl-6-(2-phenylethynyl)oxane-2,4-dione
• IUPAC Traditional name: 3,3,5,5-tetramethyl-6-(2-phenylethynyl)oxane-2,4-dione

Database IDs

• PubChem SID: 164247936
• PubChem CID: 2921755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5388293
• LogD (pH = 7.4): 4.5388293
• Log P: 4.5388293
• Molar Refractivity: 73.514 cm^3
• Polarizability: 29.58532 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds