CAS 843666-40-0

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Also known as: 843666-40-0, Octadecanedioic acid mono-tert-butyl ester, 18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoic acid, Mfcd09991735, 18-(tert-butoxy)-18-oxooctadecanoic acid), Octadecanedioic acid,1-(1,1-dimethylethyl) ester

Molecular Formula

C₂₂H₄₂O₄

Molecular Weight

370.6 g/mol

InChI Key

WDUQJXKBWRNMKI-UHFFFAOYSA-N

1 2D Structure

CAS 843666-40-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoic acid

2.1.2 InChI

InChI=1S/C22H42O4/c1-22(2,3)26-21(25)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(23)24/h4-19H2,1-3H3,(H,23,24)

2.1.3 InChI Key

WDUQJXKBWRNMKI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 843666-40-0

2. Octadecanedioic Acid Mono-tert-butyl Ester

3. 18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoic Acid

4. Mfcd09991735

5. 18-(tert-butoxy)-18-oxooctadecanoic Acid)

6. Octadecanedioic Acid,1-(1,1-dimethylethyl) Ester

7. 18-tert-butoxy-18-oxooctadecanoic Acid

8. Boc-c16-cooh

9. Schembl419352

10. Amy039

11. Dtxsid70650738

12. Bcp25718

13. Zb1003

14. Zinc16698261

15. Akos016028565

16. Hy-w045598

17. Ss-4595

18. Octadecanedioic Acid 1-tert-butyl Ester

19. Ac-32513

20. Bp-24354

21. Da-02465

22. Sy046019

23. Cs-0038601

24. Ft-0700620

25. Octadecanedioicacidmono-tert-butylester

26. Octadecanedioic Acid Mono(1,1-dimethylethyl) Ester

27. 18-[(2-methyl-2-propanyl)oxy]-18-oxooctadecanoic Acid

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₄₂O₄
Molecular Weight	370.6 g/mol
XLogP3	7.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	19
Exact Mass	370.30830982 g/mol
Monoisotopic Mass	370.30830982 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	358
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