1-bromo-3,5,5-trimethylhexane

• ChemBase ID: 111932
• Molecular Formular: C9H19Br
• Molecular Mass: 207.15116
• Monoisotopic Mass: 206.06701261
• SMILES: CC(CCBr)CC(C)(C)C
• Canonical SMILES: BrCCC(CC(C)(C)C)C
• InChI: InChI=1S/C9H19Br/c1-8(5-6-10)7-9(2,3)4/h8H,5-7H2,1-4H3
• InChIKey: JUHBYLSCAJAHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5,5-trimethylhexane
• IUPAC Traditional name: 1-bromo-3,5,5-trimethylhexane
• Synonyms: 1-BROMO-3,5,5-TRIMETHYLHEXANE

Database IDs

• CAS Number: 50915-80-5
• PubChem SID: 162096850
• PubChem CID: 142800

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1086316
• LogD (pH = 7.4): 4.1086316
• Log P: 4.1086316
• Molar Refractivity: 50.9437 cm^3
• Polarizability: 19.917698 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true