ethyl 15-bromopentadecanoate

• ChemBase ID: 81868
• Molecular Formular: C17H33BrO2
• Molecular Mass: 349.34672
• Monoisotopic Mass: 348.1663923
• SMILES: O=C(OCC)CCCCCCCCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C17H33BrO2/c1-2-20-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18/h2-16H2,1H3
• InChIKey: WTGINEVKLCVRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 15-bromopentadecanoate
• IUPAC Traditional name: ethyl 15-bromopentadecanoate
• Synonyms: ethyl 15-bromopentadecanoate

Database IDs

• MDL Number: MFCD00219322
• PubChem SID: 162068987
• PubChem CID: 2777864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.4181247
• LogD (pH = 7.4): 6.4181247
• Log P: 6.4181247
• Molar Refractivity: 89.9635 cm^3
• Polarizability: 35.410255 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false