methyl (5E)-7-bromo-2,2-dimethylhept-5-en-3-ynoate

• ChemBase ID: 162863
• Molecular Formular: C10H13BrO2
• Molecular Mass: 245.11302
• Monoisotopic Mass: 244.00989166
• SMILES: BrC/C=C/C#CC(C(=O)OC)(C)C
• Canonical SMILES: BrC/C=C/C#CC(C(=O)OC)(C)C
• InChI: InChI=1S/C10H13BrO2/c1-10(2,9(12)13-3)7-5-4-6-8-11/h4,6H,8H2,1-3H3/b6-4+
• InChIKey: GTICCWPXZZVEKA-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5E)-7-bromo-2,2-dimethylhept-5-en-3-ynoate
• IUPAC Traditional name: methyl (5E)-7-bromo-2,2-dimethylhept-5-en-3-ynoate
• Synonyms: (E)-7-Bromo-2,2-dimethyl-5-hepten-3-ynoic Acid Methyl Ester; E-1-Bromo-6,6-dimethyl-6-methylcarboxylate-2-en-4-yne

Database IDs

• PubChem SID: 162256998
• PubChem CID: 29974911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9824605
• LogD (pH = 7.4): 2.9824605
• Log P: 2.9824605
• Molar Refractivity: 57.8064 cm^3
• Polarizability: 21.318233 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: Yellow Oil