CAS 35288-08-5

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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

CAS 35288-08-5

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 Formula	C₁₄H₁₈O₃
Molecular Weight	234.29 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	234.125594432 g/mol
Monoisotopic Mass	234.125594432 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	280
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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