1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

triethyl 3-bromopropane-1,1,1-tricarboxylate

2.1.2 InChI

InChI=1S/C12H19BrO6/c1-4-17-9(14)12(7-8-13,10(15)18-5-2)11(16)19-6-3/h4-8H2,1-3H3

2.1.3 InChI Key

VIMWZZMUASPQPL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(CCBr)(C(=O)OCC)C(=O)OCC

2.2 Other Identifiers

2.2.1 UNII

Y75Q6455G0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 71170-82-6

2. Y75q6455g0

3. Ethyl 4-bromo-2,2-dicarbethoxybutanoate

4. 1,1,1-propanetricarboxylic Acid, 3-bromo-, Triethyl Ester

5. 1,1,1-propanetricarboxylic Acid, 3-bromo-, 1,1,1-triethyl Ester

6. Triethyl3-bromopropane-1,1,1-tricarboxylate

7. Schembl4952112

8. Unii-y75q6455g0

9. Dtxsid00446621

10. Zinc2576829

11. Mfcd02093104

12. Akos028108830

13. Cs-0455132

14. Ft-0686737

15. Triethyl 3-bromo-1,1,1-propanetricarboxylate

16. Triethyl-3-bromopropane-1,1,1-tricarboxylate

17. F20718

18. 170t826

19. A837102

20. 3-bromopropane-1,1,1-tricarboxylic Acid Triethyl Ester

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉BrO₆
Molecular Weight	339.18 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	338.03650 g/mol
Monoisotopic Mass	338.03650 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	283
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

3-bromopropane-1,1,1-tricarboxylic Acid Triethyl Ester

3-bromopropane-1,1,1-tricarboxylic acid triethyl ester

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