CAS 123469-92-1

1 2D Structure

CAS 123469-92-1

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 Formula	C₁₁H₂₁BrO₂
Molecular Weight	265.19 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	264.07249 g/mol
Monoisotopic Mass	264.07249 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	167
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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