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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Isostearic acid, Isooctadecanoic acid, 2724-58-5, 30399-84-9, Prisorine 3509, Heptadecanoic acid, 16-methyl-

Molecular Formula

C₁₈H₃₆O₂

Molecular Weight

284.5 g/mol

InChI Key

XDOFQFKRPWOURC-UHFFFAOYSA-N

FDA UNII

LZM5XA0ILL

(+)-isostearic acid is a natural product found in Aristolochia grandiflora, Streptomyces, and other organisms with data available.

1 2D Structure

Isooctadecanoic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

16-methylheptadecanoic acid

2.1.2 InChI

InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

2.1.3 InChI Key

XDOFQFKRPWOURC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CCCCCCCCCCCCCCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

LZM5XA0ILL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-methyl-heptadecanoic Acid

2. Isostearate

3. Isostearic Acid

2.3.2 Depositor-Supplied Synonyms

1. Isostearic Acid

2. Isooctadecanoic Acid

3. 2724-58-5

4. 30399-84-9

5. Prisorine 3509

6. Heptadecanoic Acid, 16-methyl-

7. 16-methyl Margaric Acid

8. 16-methyl-heptadecanoic Acid

9. Lzm5xa0ill

10. Chebi:84896

11. (+)-isostearic Acid

12. Unii-lzm5xa0ill

13. Einecs 220-336-3

14. 16-methylmargaric Acid

15. Dsstox_cid_7963

16. Emersol 873

17. Dsstox_rid_78624

18. Dsstox_gsid_27963

19. Schembl15489

20. Chembl1865303

21. Dtxsid1040790

22. 16-methylheptadecanoicacid

23. Zinc4556536

24. Tox21_302276

25. Lmfa01020014

26. Hy-w127433

27. Ncgc00164392-01

28. Ncgc00164392-02

29. Ncgc00255115-01

30. As-57253

31. Isostearic Acid, >=97% (capillary Gc)

32. Cas-30399-84-9

33. Cs-0185665

34. C20356

35. D92986

36. J-016709

37. W-109211

38. Q27158161

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₆O₂
Molecular Weight	284.5 g/mol
XLogP3	7.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	15
Exact Mass	284.271530387 g/mol
Monoisotopic Mass	284.271530387 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	212
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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16-METHYLHEPTADECANOIC ACID

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