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Also known as: 52133-67-2, Ethyl 2-cyano-4,4-diethoxybutanoate, Ethyl 2,2-diethoxyethylcyanoacetate, Butanoic acid, 2-cyano-4,4-diethoxy-, ethyl ester, Mfcd02094250, Ethyl-2,2-diethoxythylcyanoacetate
Molecular Formula
C11H19NO4
Molecular Weight
229.27  g/mol
InChI Key
AHKACZDKUNMFBD-UHFFFAOYSA-N

CAS 52133-67-2
1 2D Structure

CAS 52133-67-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 2-cyano-4,4-diethoxybutanoate
2.1.2 InChI
InChI=1S/C11H19NO4/c1-4-14-10(15-5-2)7-9(8-12)11(13)16-6-3/h9-10H,4-7H2,1-3H3
2.1.3 InChI Key
AHKACZDKUNMFBD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(CC(C#N)C(=O)OCC)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 52133-67-2

2. Ethyl 2-cyano-4,4-diethoxybutanoate

3. Ethyl 2,2-diethoxyethylcyanoacetate

4. Butanoic Acid, 2-cyano-4,4-diethoxy-, Ethyl Ester

5. Mfcd02094250

6. Ethyl-2,2-diethoxythylcyanoacetate

7. Ethyl-2-cyano-4,4-diethoxybutanoide

8. 2-cyano-4,4-diethoxy-butyric Acid Ethyl Ester

9. Schembl124942

10. Dtxsid90399970

11. Act02948

12. Amy31942

13. Cs-m3533

14. Ab2838

15. Ethyl-2-cyano-4,4-diethoxybutanoate

16. Ethyl=2-cyano-4,4-diethoxybutanoate

17. Ethyl 2-cyano-4,4-diethoxybutyrate?

18. Akos000281353

19. Akos016842411

20. Pb29184

21. Ac-25498

22. As-15760

23. Sy029877

24. Db-007478

25. Ft-0640047

26. Ethyl Alpha-cyano-gamma,gamma-diethoxybutyrate

27. 2-cyano-4,4-diethoxy Butyric Acid Ethyl Ester

28. 133e672

29. A828944

30. J-520748

31. Ethyl 2-cyano-4,4-diethoxy-butanoate;ethyl 2-cyano-4,4-diethoxybutyrate

2.3 Create Date
2005-09-13
3 Chemical and Physical Properties
Molecular Weight 229.27 g/mol
Molecular Formula C11H19NO4
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass229.13140809 g/mol
Monoisotopic Mass229.13140809 g/mol
Topological Polar Surface Area68.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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