ethyl 7-bromooct-7-enoate

• ChemBase ID: 73695
• Molecular Formular: C10H17BrO2
• Molecular Mass: 249.14478
• Monoisotopic Mass: 248.04119178
• SMILES: BrC(=C)CCCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCC(=C)Br
• InChI: InChI=1S/C10H17BrO2/c1-3-13-10(12)8-6-4-5-7-9(2)11/h2-8H2,1H3
• InChIKey: FGGNYJVCOLRHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-bromooct-7-enoate
• IUPAC Traditional name: ethyl 7-bromooct-7-enoate
• Synonyms: Ethyl 7-bromooct-7-enoate 97%

Database IDs

• MDL Number: MFCD00671850
• PubChem SID: 162038614
• PubChem CID: 24721707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.144311
• LogD (pH = 7.4): 3.144311
• Log P: 3.144311
• Molar Refractivity: 57.5256 cm^3
• Polarizability: 22.401814 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true