1,7-diethyl 2,6-dibromoheptanedioate

• ChemBase ID: 293800
• Molecular Formular: C11H18Br2O4
• Molecular Mass: 374.06622
• Monoisotopic Mass: 371.95718306
• SMILES: CCOC(=O)C(Br)CCCC(Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(CCCC(C(=O)OCC)Br)Br
• InChI: InChI=1S/C11H18Br2O4/c1-3-16-10(14)8(12)6-5-7-9(13)11(15)17-4-2/h8-9H,3-7H2,1-2H3
• InChIKey: SPJSPERKKWTTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diethyl 2,6-dibromoheptanedioate
• IUPAC Traditional name: 1,7-diethyl 2,6-dibromoheptanedioate
• Synonyms: Diethyl 2,6-dibromoheptanedioate

Database IDs

• CAS Number: 868-68-8
• MDL Number: MFCD00087327
• PubChem SID: 180679331
• PubChem CID: 95412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2786694
• LogD (pH = 7.4): 3.2786694
• Log P: 3.2786694
• Molar Refractivity: 71.4288 cm^3
• Polarizability: 28.38489 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%