ethyl 5-bromohex-5-enoate

• ChemBase ID: 73692
• Molecular Formular: C8H13BrO2
• Molecular Mass: 221.09162
• Monoisotopic Mass: 220.00989166
• SMILES: O=C(CCCC(=C)Br)OCC
• Canonical SMILES: CCOC(=O)CCCC(=C)Br
• InChI: InChI=1S/C8H13BrO2/c1-3-11-8(10)6-4-5-7(2)9/h2-6H2,1H3
• InChIKey: TUFYYHHBZMEIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromohex-5-enoate
• IUPAC Traditional name: ethyl 5-bromohex-5-enoate
• Synonyms: Ethyl 5-bromohex-5-enoate 97%

Database IDs

• MDL Number: MFCD00671848
• PubChem SID: 162038611
• PubChem CID: 24721706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2551737
• LogD (pH = 7.4): 2.2551737
• Log P: 2.2551737
• Molar Refractivity: 48.3236 cm^3
• Polarizability: 18.778368 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true