1-Adamantaneacetic Acid

Synopsis, Chemistry

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Also known as: 4942-47-6, 2-(adamantan-1-yl)acetic acid, 1-adamantane acetic acid, 2-(1-adamantyl)acetic acid, 1-adamantylacetic acid, Tricyclo[3.3.1.13,7]dec-1-ylacetic acid

Molecular Formula

C₁₂H₁₈O₂

Molecular Weight

194.27 g/mol

InChI Key

AOTQGWFNFTVXNQ-UHFFFAOYSA-N

1 2D Structure

1-Adamantaneacetic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1-adamantyl)acetic acid

2.1.2 InChI

InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)

2.1.3 InChI Key

AOTQGWFNFTVXNQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CC3CC1CC(C2)(C3)CC(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Aaa Compound

2.2.2 Depositor-Supplied Synonyms

1. 4942-47-6

2. 2-(adamantan-1-yl)acetic Acid

3. 1-adamantane Acetic Acid

4. 2-(1-adamantyl)acetic Acid

5. 1-adamantylacetic Acid

6. Tricyclo[3.3.1.13,7]dec-1-ylacetic Acid

7. Mfcd00074728

8. Adamantan-1-yl-acetic Acid

9. Tricyclo(3.3.1.13,7)dec-1-ylacetic Acid

10. Tricyclo[3.3.1.13,7]decane-1-acetic Acid

11. Adamantan-1-ylacetic Acid

12. Tricyclo[3.3.1.1(3,7)-]decane-1-acetic Acid

13. 1-carboxymethyladamantane

14. Tricyclo[3.3.1.1~3,7~]dec-1-ylacetic Acid

15. 1-(carboxymethyl)adamantane

16. 1-adamantaneacetate

17. Einecs 225-585-1

18. Adamantyl Acetic Acid

19. 1-adamantyl Acetic Acid

20. 1-adamantyl-acetic Acid

21. Adamantaneacetate (aac)

22. Adamantane-1-acetic Acid

23. Maybridge1_002200

24. (adamantan-1-yl)acetic Acid

25. Oprea1_744522

26. Schembl306081

27. 2-(adamant-1-yl)acetic Acid

28. 1-adamantaneacetic Acid, 98%

29. Alpha-(1-adamantyl)acetic Acid

30. Chembl445874

31. Schembl22604760

32. Alpha-(1-adamantyl)-acetic Acid

33. Bdbm36210

34. Hms547l22

35. Dtxsid90197791

36. Zinc107420

37. Albb-000785

38. Bbl010350

39. Geo-00049

40. Nsc310162

41. Stk385038

42. Akos000264925

43. Akos016015543

44. Cs-w001578

45. Nsc 310162

46. Nsc-310162

47. As-11645

48. As-47688

49. Sy012758

50. A0736

51. Ft-0607298

52. F15428

53. 942a476

54. A905516

55. W-106023

56. F1928-0005

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈O₂
Molecular Weight	194.27 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	194.130679813 g/mol
Monoisotopic Mass	194.130679813 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	228
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