(2E)-2-(bromomethylidene)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 193418
• Molecular Formular: C11H15BrO2
• Molecular Mass: 259.1396
• Monoisotopic Mass: 258.02554172
• SMILES: C12(/C(=C/Br)/C(C(C1)CC2)(C)C)C(=O)O
• Canonical SMILES: Br/C=C\1/C2(CCC(C1(C)C)C2)C(=O)O
• InChI: InChI=1S/C11H15BrO2/c1-10(2)7-3-4-11(5-7,9(13)14)8(10)6-12/h6-7H,3-5H2,1-2H3,(H,13,14)/b8-6+
• InChIKey: RXUSDPSEVZZPPA-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(bromomethylidene)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: (2E)-2-(bromomethylidene)-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• PubChem SID: 164249328
• PubChem CID: 5735210

CALCULATED PROPERTIES

• Acid pKa: 3.6693332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.00481
• LogD (pH = 7.4): -0.484329
• Log P: 2.8332403
• Molar Refractivity: 57.4617 cm^3
• Polarizability: 22.58342 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds