CAS 871-70-5

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CHEMISTRY

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Description

Chemistry

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Also known as: 871-70-5, 1,18-octadecanedioic acid, 1,16-hexadecanedicarboxylic acid, Octadecane-1,18-dioic acid, Rsz6pq0qqj, Hexadecanedicarboxylic acid

Molecular Formula

C₁₈H₃₄O₄

Molecular Weight

314.5 g/mol

InChI Key

BNJOQKFENDDGSC-UHFFFAOYSA-N

FDA UNII

RSZ6PQ0QQJ

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

1 2D Structure

CAS 871-70-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

octadecanedioic acid

2.1.2 InChI

InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)

2.1.3 InChI Key

BNJOQKFENDDGSC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

RSZ6PQ0QQJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Octadecane-1,18-dioic Acid

2.3.2 Depositor-Supplied Synonyms

1. 871-70-5

2. 1,18-octadecanedioic Acid

3. 1,16-hexadecanedicarboxylic Acid

4. Octadecane-1,18-dioic Acid

5. Rsz6pq0qqj

6. Hexadecanedicarboxylic Acid

7. 1,18-octadecadioic Acid

8. Octadecanedioate

9. Mfcd00142369

10. 1,18-octadecanedioate

11. 1,16-hexadecanedicarboxylate

12. Unii-rsz6pq0qqj

13. Odda

14. 18-octadecanedioic Acid

15. Octadecanedioicacid

16. Schembl35775

17. Amy042

18. Dtxsid1074331

19. Chebi:133086

20. 1,16-hexadecane Dicarboxylic Acid

21. Bcp32531

22. Zinc5178630

23. Lmfa01170029

24. Akos015839857

25. Cs-w005178

26. Gs-3421

27. Hy-w005178

28. Ac-32514

29. Sy025879

30. Ft-0700803

31. O0222

32. 871o705

33. A842023

34. 1,18-octadecadioic Acid;octadecane-1,18-dioic Acid

35. Q27288272

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₄O₄
Molecular Weight	314.5 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	17
Exact Mass	314.24570956 g/mol
Monoisotopic Mass	314.24570956 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	248
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

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