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2D Structure
Also known as: 2-oxo-4-phenylbutanoic acid, 710-11-2, 2-oxo-4-phenyl-butyric acid, Chembl16281, Mfcd00969471, 2-oxo-4-phenylbutanoate
Molecular Formula
C10H10O3
Molecular Weight
178.18  g/mol
InChI Key
PPKAIMDMNWBOKN-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-oxo-4-phenylbutanoic acid
2.1.2 InChI
InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
2.1.3 InChI Key
PPKAIMDMNWBOKN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2-oxo-4-phenylbutanoic Acid

2. 710-11-2

3. 2-oxo-4-phenyl-butyric Acid

4. Chembl16281

5. Mfcd00969471

6. 2-oxo-4-phenylbutanoate

7. 2-oxo-4-phenylbutanoicacid

8. 2-oxo-4-phenyl-butanoic Acid

9. Benzenebutanoic Acid, Alpha-oxo-

10. Benzylpyruvic Acid

11. Einecs 211-916-7

12. Oxobenzenebutanoic Acid

13. 4-phenyl-2-oxobutyric Acid

14. 4-phenyl-2-oxobutanoic Acid

15. Benzenebutanoic Acid, A-oxo-

16. 2-oxo-4-phenyl Butyric Acid

17. Schembl258545

18. 4-phenyl-2-ketobutanoic Acid

19. Dtxsid10221224

20. Chebi:181422

21. Ppkaimdmnwbokn-uhfffaoysa-n

22. 2-oxo-4-phenyl-butyricacid

23. Bdbm50125828

24. Akos005174543

25. Ac-3539

26. Cs-w019322

27. Ds-3613

28. 2-oxo-4-phenyl-butyric Acid, Aldrichcpr

29. Ft-0632864

30. O0389

31. C20327

32. En300-143516

33. W-104537

34. Z1201620725

2.3 Create Date
2005-08-01
3 Chemical and Physical Properties
Molecular Weight 178.18 g/mol
Molecular Formula C10H10O3
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area54.4
Heavy Atom Count13
Formal Charge0
Complexity192
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1