ethyl 2-bromododecanoate

• ChemBase ID: 112337
• Molecular Formular: C14H27BrO2
• Molecular Mass: 307.26698
• Monoisotopic Mass: 306.1194421
• SMILES: CCCCCCCCCCC(Br)C(=O)OCC
• Canonical SMILES: CCCCCCCCCCC(C(=O)OCC)Br
• InChI: InChI=1S/C14H27BrO2/c1-3-5-6-7-8-9-10-11-12-13(15)14(16)17-4-2/h13H,3-12H2,1-2H3
• InChIKey: VGYZSIMAKGWWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromododecanoate
• IUPAC Traditional name: ethyl 2-bromododecanoate
• Synonyms: ETHYL α-BROMO LAURATE

Database IDs

• CAS Number: 6974-87-4
• EC Number: 230-227-2
• PubChem SID: 162098279
• PubChem CID: 95583

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.650031
• LogD (pH = 7.4): 5.650031
• Log P: 5.650031
• Molar Refractivity: 75.724 cm^3
• Polarizability: 29.930061 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false