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2D Structure
Also known as: 40834-42-2, 5-hydroxy-4-methyl-2(5h)furanone, 5-hydroxy-4-methyl-2(5h)-furanone, 2-hydroxy-3-methyl-2h-furan-5-one, 2(5h)-furanone, 5-hydroxy-4-methyl-, 5-hydroxy-4-methyl-2,5-dihydrofuran-2-one
Molecular Formula
C5H6O3
Molecular Weight
114.10  g/mol
InChI Key
XRNPHZPFAWLRNJ-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-hydroxy-3-methyl-2H-furan-5-one
2.1.2 InChI
InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3
2.1.3 InChI Key
XRNPHZPFAWLRNJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC(=O)OC1O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 40834-42-2

2. 5-hydroxy-4-methyl-2(5h)furanone

3. 5-hydroxy-4-methyl-2(5h)-furanone

4. 2-hydroxy-3-methyl-2h-furan-5-one

5. 2(5h)-furanone, 5-hydroxy-4-methyl-

6. 5-hydroxy-4-methyl-2,5-dihydrofuran-2-one

7. Mfcd07782086

8. 5-hydroxy-4-methyl-2[5h]-furanone

9. 5-hydroxy-4-methyl-5h-furan-2-one

10. 4-methyl-5-hydroxy-2(5h)-furanone

11. Ec 609-869-6

12. Schembl363396

13. 4-hydroxy-3-methylbut-2-enolide

14. Dtxsid30961251

15. Act02807

16. Amy11083

17. Bcp22811

18. Ac-505

19. Geo-03047

20. 4-methyl-5-hydroxyfuran-2(5h)-one

21. Akos006284931

22. Bcp9000185

23. Ds-1694

24. Sb40605

25. Sy104829

26. Db-029160

27. Cs-0050459

28. Ft-0601904

29. 834h422

30. A825305

31. J-509619

32. 2(5h)-furanone, 5-hydroxy-4-methyl (intermediates Of Isotretinoin)

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 114.10 g/mol
Molecular Formula C5H6O3
XLogP3-0.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass114.031694049 g/mol
Monoisotopic Mass114.031694049 g/mol
Topological Polar Surface Area46.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity148
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1