6-(4-bromobenzoyl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione

• ChemBase ID: 191619
• Molecular Formular: C18H21BrO4
• Molecular Mass: 381.26094
• Monoisotopic Mass: 380.06232115
• SMILES: C1(C(=O)C(C(OC1=O)C(=O)c1ccc(cc1)Br)(CC)CC)(C)C
• Canonical SMILES: CCC1(CC)C(OC(=O)C(C1=O)(C)C)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C18H21BrO4/c1-5-18(6-2)14(23-16(22)17(3,4)15(18)21)13(20)11-7-9-12(19)10-8-11/h7-10,14H,5-6H2,1-4H3
• InChIKey: NQDVTSFCACHCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromobenzoyl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione
• IUPAC Traditional name: 6-(4-bromobenzoyl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione

Database IDs

• PubChem SID: 164247529
• PubChem CID: 2921230

CALCULATED PROPERTIES

• Acid pKa: 11.602014
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3828135
• LogD (pH = 7.4): 5.3827868
• Log P: 5.382814
• Molar Refractivity: 90.0711 cm^3
• Polarizability: 35.401085 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds