2-bromo-3,3,6,8-tetramethyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 81799
• Molecular Formular: C14H17BrO
• Molecular Mass: 281.18818
• Monoisotopic Mass: 280.04627716
• SMILES: O=C1c2c(cc(cc2CC(C1Br)(C)C)C)C
• Canonical SMILES: Cc1cc2CC(C)(C)C(C(=O)c2c(c1)C)Br
• InChI: InChI=1S/C14H17BrO/c1-8-5-9(2)11-10(6-8)7-14(3,4)13(15)12(11)16/h5-6,13H,7H2,1-4H3
• InChIKey: SEYLSTAKPZQBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3,6,8-tetramethyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 2-bromo-3,3,6,8-tetramethyl-2,4-dihydronaphthalen-1-one
• Synonyms: 2-Bromo-3,3,6,8-tetramethyl-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• CAS Number: 38157-34-5
• MDL Number: MFCD00052706
• PubChem SID: 162068918
• PubChem CID: 2777772

CALCULATED PROPERTIES

• Acid pKa: 17.246668
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.719962
• LogD (pH = 7.4): 4.719962
• Log P: 4.719962
• Molar Refractivity: 70.8055 cm^3
• Polarizability: 26.850893 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true