CAS 843666-27-3

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Chemistry

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Also known as: 843666-27-3, Hexadecanedioic acid mono-tert-butyl ester, Boc-c14-cooh, 16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid, Tert-butyl hydrogen hexadecanedioate, Mfcd23136039

Molecular Formula

C₂₀H₃₈O₄

Molecular Weight

342.5 g/mol

InChI Key

HXJICNOLPKEOLU-UHFFFAOYSA-N

1 2D Structure

CAS 843666-27-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid

2.1.2 InChI

InChI=1S/C20H38O4/c1-20(2,3)24-19(23)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18(21)22/h4-17H2,1-3H3,(H,21,22)

2.1.3 InChI Key

HXJICNOLPKEOLU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 843666-27-3

2. Hexadecanedioic Acid Mono-tert-butyl Ester

3. Boc-c14-cooh

4. 16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic Acid

5. Tert-butyl Hydrogen Hexadecanedioate

6. Mfcd23136039

7. 16-(tert-butoxy)-16-hexadecanedioic Acid

8. 16-(tert-butoxy)-16-oxopalmitic Acid, Tert-butyl 15-carboxypentadecanoate

9. Schembl417894

10. Zb0900

11. Zinc90469710

12. Akos025393542

13. Hexadecandioic Acid Mono T-butyl Ester

14. Hy-w034599

15. Ss-4582

16. 16-(tert-butoxy)-16-oxohexadecanoicacid

17. Sy055761

18. Db-111183

19. Cs-0085848

20. A1-13810

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₈O₄
Molecular Weight	342.5 g/mol
XLogP3	6.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	17
Exact Mass	342.27700969 g/mol
Monoisotopic Mass	342.27700969 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	331
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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