CAS 4629-80-5

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-dimethylpiperidin-4-one

2.1.2 InChI

InChI=1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3

2.1.3 InChI Key

BGDGMIWDPMJYPP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CN(CCC1=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4629-80-5

2. 1,3-dimethyl-4-piperidone

3. 1,3-dimethyl-piperidin-4-one

4. 1,3-dimethyl-4-piperidinone

5. 4-piperidinone, 1,3-dimethyl-

6. Mfcd00100893

7. 1,3-dimthylpiperidin-4-one

8. Einecs 225-046-0

9. 1,3-dimethylpiperidine-4-one

10. 1,3-dimethyl-4-oxopiperidine

11. Schembl1476498

12. Chembl4513461

13. 1,3-dimethyl-4-piperidinone #

14. Dtxsid00963540

15. Act05241

16. Bcp06571

17. Cs-m1154

18. Str03969

19. Stk676403

20. Akos004122933

21. Akos016347369

22. Ab03409

23. Ac-6515

24. Sb22748

25. Sb22749

26. 1,3-dimethyl-4-piperidone, Aldrichcpr

27. As-17334

28. Sy009715

29. Db-070723

30. Am20120623

31. D3909

32. Ft-0606691

33. Ft-0629999

34. En300-60127

35. W-106095

36. F0908-3964

37. Z969563034

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃NO
Molecular Weight	127.18 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	127.099714038 g/mol
Monoisotopic Mass	127.099714038 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	122
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Chemistry

CAS 4629-80-5