CAS 162096-54-0

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25 Related Intermediates

Chemistry

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Also known as: 162096-54-0, 4-(cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid, 2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoic acid, 4-(cyclopropyl carbonyl)-a,a-dimethylphenyl acetic acid, 4-(cyclopropylcarbonyl)-a,a-dimethyl-benzeneaceticacid, Schembl1502290

Molecular Formula

C₁₄H₁₆O₃

Molecular Weight

232.27 g/mol

InChI Key

LOWWEULESZKQRF-UHFFFAOYSA-N

1 2D Structure

CAS 162096-54-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoic acid

2.1.2 InChI

InChI=1S/C14H16O3/c1-14(2,13(16)17)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17)

2.1.3 InChI Key

LOWWEULESZKQRF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C1=CC=C(C=C1)C(=O)C2CC2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 162096-54-0

2. 4-(cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic Acid

3. 2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoic Acid

4. 4-(cyclopropyl Carbonyl)-a,a-dimethylphenyl Acetic Acid

5. 4-(cyclopropylcarbonyl)-a,a-dimethyl-benzeneaceticacid

6. Schembl1502290

7. Dtxsid60431856

8. Mfcd09031253

9. Zinc21991757

10. Akos015911669

11. Ac-18946

12. As-70394

13. Db-064438

14. 4-(cyclopropyl Carbonyl)-a,a-dimethy

15. Cs-0047339

16. Ft-0665390

17. A18269

18. 096c540

19. A1-15835

20. J-009893

21. 2-(4-(cyclopropanecarbonyl)phenyl)-2-methylpropanoicacid

22. 4-(cyclopropylcarbonyl)-?,?-dimethylbenzeneacetic Acid

23. 2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-proprionic Acid

24. Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic Acid

25. 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoic Acid

26. 4(cyclopropyl-oxo-methyl)-alpha,alpha-dimethylphenylacetic Acid

27. 4-(cyclopropyl-oxo-methyl)-alpha,alpha-dimethylphenylacetic Acid

28. 4-(cyclopropylcarbonyl)- Alpha , Alpha -dimethylbenzeneacetic Acid

29. Benzeneacetic Acid, 4-(cyclopropylcarbonyl)-alpha,alpha-dimethyl-

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₆O₃
Molecular Weight	232.27 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	54.4
Heavy Atom Count	17
Formal Charge	0
Complexity	320
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