ethyl 6-bromohept-6-enoate

• ChemBase ID: 73694
• Molecular Formular: C9H15BrO2
• Molecular Mass: 235.1182
• Monoisotopic Mass: 234.02554172
• SMILES: O=C(CCCCC(=C)Br)OCC
• Canonical SMILES: CCOC(=O)CCCCC(=C)Br
• InChI: InChI=1S/C9H15BrO2/c1-3-12-9(11)7-5-4-6-8(2)10/h2-7H2,1H3
• InChIKey: YVBBSEWUJPHSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromohept-6-enoate
• IUPAC Traditional name: ethyl 6-bromohept-6-enoate
• Synonyms: Ethyl 6-bromohept-6-enoate 97%

Database IDs

• MDL Number: MFCD00671849
• PubChem SID: 162038613
• PubChem CID: 11776226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6997423
• LogD (pH = 7.4): 2.6997423
• Log P: 2.6997423
• Molar Refractivity: 52.9246 cm^3
• Polarizability: 20.587736 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true