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2D Structure
Also known as: 123469-92-1, Heptanoic acid, 7-bromo-2,2-dimethyl-, ethyl ester, Ethyl-2,2-dimethyl-7-bromoheptanoate, 7-bromo-2,2-dimethylheptanoic acid ethyl ester, Schembl186818, Amy31992
Molecular Formula
C11H21BrO2
Molecular Weight
265.19  g/mol
InChI Key
SYRIIFZUZOIRNU-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 7-bromo-2,2-dimethylheptanoate
2.1.2 InChI
InChI=1S/C11H21BrO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3
2.1.3 InChI Key
SYRIIFZUZOIRNU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C(C)(C)CCCCCBr
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 123469-92-1

2. Heptanoic Acid, 7-bromo-2,2-dimethyl-, Ethyl Ester

3. Ethyl-2,2-dimethyl-7-bromoheptanoate

4. 7-bromo-2,2-dimethylheptanoic Acid Ethyl Ester

5. Schembl186818

6. Amy31992

7. Cs-m3640

8. Zinc113275427

9. Ethyl 7-bromo-2,2-dimethyl Heptanoate

10. As-76230

11. Da-46978

12. Ft-0743494

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 265.19 g/mol
Molecular Formula C11H21BrO2
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass264.07249 g/mol
Monoisotopic Mass264.07249 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity167
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1