(4Z)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one

• ChemBase ID: 260815
• Molecular Formular: C12H21BrO
• Molecular Mass: 261.19854
• Monoisotopic Mass: 260.07757729
• SMILES: C(=C(\C(C)(C)C)/CBr)/C(=O)C(C)(C)C
• Canonical SMILES: BrC/C(=C\C(=O)C(C)(C)C)/C(C)(C)C
• InChI: InChI=1S/C12H21BrO/c1-11(2,3)9(8-13)7-10(14)12(4,5)6/h7H,8H2,1-6H3/b9-7+
• InChIKey: ZTUSHYHWUWWBCU-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one
• IUPAC Traditional name: (4Z)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: (4Z)-5-(bromomethyl)-2,2,6,6-tetramethylhept-4-en-3-one

Database IDs

• MDL Number: MFCD12197242
• PubChem SID: 164316725
• PubChem CID: 12677706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5830564
• LogD (pH = 7.4): 4.5830564
• Log P: 4.5830564
• Molar Refractivity: 65.9343 cm^3
• Polarizability: 25.283123 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.482

Product Information

• Purity: 95%