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2D Structure
Also known as: 4629-80-5, 1,3-dimethyl-4-piperidone, 1,3-dimethyl-piperidin-4-one, 1,3-dimethyl-4-piperidinone, 4-piperidinone, 1,3-dimethyl-, Mfcd00100893
Molecular Formula
C7H13NO
Molecular Weight
127.18  g/mol
InChI Key
BGDGMIWDPMJYPP-UHFFFAOYSA-N

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 Weight 127.18 g/mol
Molecular Formula C7H13NO
XLogP30.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass127.099714038 g/mol
Monoisotopic Mass127.099714038 g/mol
Topological Polar Surface Area20.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity122
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1