MolPort-001-783-819

Synopsis, Chemistry

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Also known as: Decanedioic acid, 111-20-6, 1,8-octanedicarboxylic acid, 1,10-decanedioic acid, Sebacic acids, Sebacinsaure

Molecular Formula

C₁₀H₁₈O₄

Molecular Weight

202.25 g/mol

InChI Key

CXMXRPHRNRROMY-UHFFFAOYSA-N

FDA UNII

97AN39ICTC

Sebacic acid is a metabolite found in the aging mouse brain.

1 2D Structure

MolPort-001-783-819

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

decanedioic acid

2.1.2 InChI

InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

2.1.3 InChI Key

CXMXRPHRNRROMY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCCCC(=O)O)CCCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

97AN39ICTC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,8-octanedicarboxylic Acid

2. Decanedioic Acid

3. Decanedioic Acid, Disodium Salt

4. Decanedioic Acid, Sodium Salt

5. Disodium Decanedioate

6. Disodium Sebacate

7. Sebacic Acid, Aluminum Salt

8. Sebacic Acid, Disodium Salt

9. Sebacic Acid, Monocadmium Salt

10. Sebacic Acid, Sodium Salt

11. Sebacine

2.3.2 Depositor-Supplied Synonyms

1. Decanedioic Acid

2. 111-20-6

3. 1,8-octanedicarboxylic Acid

4. 1,10-decanedioic Acid

5. Sebacic Acids

6. Sebacinsaure

7. Decanedicarboxylic Acid

8. N-decanedioic Acid

9. Acide Sebacique

10. Sebacinsaeure

11. Usaf Hc-1

12. Ipomic Acid

13. Sebacinsaure [german]

14. Seracic Acid

15. Decanedioic Acid, Homopolymer

16. Acide Sebacique [french]

17. Nsc 19492

18. Unii-97an39ictc

19. 1,8-dicarboxyoctane

20. 26776-29-4

21. Nsc19492

22. 97an39ictc

23. Octane-1,8-dicarboxylic Acid

24. Chebi:41865

25. Nsc-19492

26. Dsstox_cid_6867

27. Dsstox_rid_78231

28. Dsstox_gsid_26867

29. Sebacicacid

30. Cas-111-20-6

31. Ccris 2290

32. Einecs 203-845-5

33. Brn 1210591

34. N-decanedioate

35. Iponic Acid

36. Ai3-09127

37. Disodium-sebacate

38. 4-oxodecanedioate

39. Mfcd00004440

40. 1,10-decanedioate

41. Sebacic Acid, 94%

42. Sebacic Acid, 99%

43. Dicarboxylic Acid C10

44. 1i8j

45. 1l6s

46. 1l6y

47. 1,8-octanedicarboxylate

48. Wln: Qv8vq

49. Sebacic Acid [mi]

50. Ec 203-845-5

51. Schembl3977

52. Nciopen2_008624

53. Sebacic Acid [inci]

54. 4-02-00-02078 (beilstein Handbook Reference)

55. Sebacic Acid [mart.]

56. Chembl1232164

57. Dtxsid7026867

58. Sebacic Acid, >=95.0% (gc)

59. Zinc1531045

60. Tox21_201778

61. Tox21_303263

62. Bbl011473

63. Lmfa01170006

64. S5732

65. Stl146585

66. Akos000120056

67. Ccg-266598

68. Cs-w015503

69. Db07645

70. Gs-6713

71. Hy-w014787

72. Ncgc00164361-01

73. Ncgc00164361-02

74. Ncgc00164361-03

75. Ncgc00257150-01

76. Ncgc00259327-01

77. Bp-27864

78. Nci60_001628

79. Db-121158

80. Ft-0696757

81. C08277

82. A894762

83. C10-120

84. C10-140

85. C10-180

86. C10-220

87. C10-260

88. C10-298

89. Q413454

90. Q-201703

91. Z1259273339

92. 301cfa7e-7155-4d51-bd2f-eb921428b436

93. 1,8-octanedicarboxylic Acid; Decanedioic Acid; Octane-1,8-dicarboxylic Acid

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₈O₄
Molecular Weight	202.25 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	202.12050905 g/mol
Monoisotopic Mass	202.12050905 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	157
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