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CAS 149105-26-0
PharmaCompass
CAS 149105-26-0
Also known as: 149105-26-0, Isobutyl 2,2-dimethyl-5-(2,5-xylyloxy)valerate, Isobutyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate, 2-methylpropyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate, Pentanoic acid,5-(2,5-dimethylphenoxy)-2,2-dimethyl-, 2-methylpropyl ester, Acmc-20n5lv
Molecular Formula
C19H30O3
Molecular Weight
306.446  g/mol
InChI Key
REPYTKNMHNVOPH-UHFFFAOYSA-N

1 2D Structure

CAS 149105-26-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-methylpropyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
2.1.2 InChI
InChI=1S/C19H30O3/c1-14(2)13-22-18(20)19(5,6)10-7-11-21-17-12-15(3)8-9-16(17)4/h8-9,12,14H,7,10-11,13H2,1-6H3
2.1.3 InChI Key
REPYTKNMHNVOPH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OCC(C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 149105-26-0

2. Isobutyl 2,2-dimethyl-5-(2,5-xylyloxy)valerate

3. Isobutyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

4. 2-methylpropyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

5. Pentanoic Acid,5-(2,5-dimethylphenoxy)-2,2-dimethyl-, 2-methylpropyl Ester

6. Acmc-20n5lv

7. Gemfibrozil Isobutyl Ester

8. Jsp002817

9. Ctk4c6045

10. Dtxsid20576919

11. Dl-naproxen:2,2-dimethyl-5-(2,5xylyloxy) Valeric Isobutyl Ester

12. Zinc21298080

13. Akos015890678

14. Vz22047

15. Ac-19610

16. Aj-78160

17. Ak115100

18. Cc-29610

19. H410

20. Ax8018468

21. Tl8001071

22. Ft-0653809

23. St51052162

24. 105i260

25. 2,2-dimethyl-5-(2,5xylyloxy)valericisobutylester

26. C-34506

27. I01-7098

28. 2,2-dimethyl-5-(2,5-xylyloxy) Valeric Isobutyl Ester

2.3 Create Date
2007-02-12
3 Chemical and Physical Properties
Molecular Weight 306.446 g/mol
Molecular Formula C19H30O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass306.219 g/mol
Monoisotopic Mass306.219 g/mol
Topological Polar Surface Area35.5 A^2
Heavy Atom Count22
Formal Charge0
Complexity336
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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