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2D Structure
Also known as: 35288-08-5, 4-(4-tert-butylphenyl)-4-oxobutyric acid, 4-(4-tert-butyl-phenyl)-4-oxo-butyric acid, 4-(4-(tert-butyl)phenyl)-4-oxobutanoic acid, Chembl4460800, Mfcd02260961
Molecular Formula
C14H18O3
Molecular Weight
234.29  g/mol
InChI Key
XJHBTHNAMOUNRQ-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(4-tert-butylphenyl)-4-oxobutanoic acid
2.1.2 InChI
InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
2.1.3 InChI Key
XJHBTHNAMOUNRQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 35288-08-5

2. 4-(4-tert-butylphenyl)-4-oxobutyric Acid

3. 4-(4-tert-butyl-phenyl)-4-oxo-butyric Acid

4. 4-(4-(tert-butyl)phenyl)-4-oxobutanoic Acid

5. Chembl4460800

6. Mfcd02260961

7. 4-(4-t-butylphenyl)-4-oxobutyric Acid

8. Enamine_005043

9. 4-(4-tert-butylphenyl)-4-oxobutyricacid

10. Schembl2051247

11. Dtxsid70366403

12. Hms1408f05

13. Albb-010443

14. Zinc2579954

15. Bbl003966

16. Bdbm50530944

17. Stk803608

18. 3-(4-tert-butylbenzoyl)propionic Acid

19. Akos000118691

20. Fs-4274

21. 3-(4-tert-butylbenzoyl)-propionic Acid

22. Idi1_007630

23. Db-048769

24. 4-(4-(tert-butyl)phenyl)-4-oxobutanoicacid

25. 4-(4-tert-butylphenyl)-4-oxo-butanoic Acid

26. Bb 0217987

27. Cs-0117237

28. Ft-0639251

29. En300-05024

30. E89219

31. A822709

32. Sr-01000039819

33. Sr-01000039819-1

34. Z56889032

35. Benzenebutanoic Acid, 4-(1,1-dimethylethyl)-gamma-oxo-

36. F6782-3511

37. Hh4

2.3 Create Date
2005-07-14
3 Chemical and Physical Properties
Molecular Weight 234.29 g/mol
Molecular Formula C14H18O3
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass234.125594432 g/mol
Monoisotopic Mass234.125594432 g/mol
Topological Polar Surface Area54.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity280
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1