1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate

2.1.2 InChI

InChI=1S/C25H39NO5/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)

2.1.3 InChI Key

GNDIBYIKXCMJGO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCC1=CC=C(C=C1)CCC(COC(=O)C)(COC(=O)C)NC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 162358-09-0

2. 2-acetamido-2-(4-octylphenethyl)propane-1,3-diyl Diacetate

3. Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-

4. [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] Acetate

5. 2-acetamido-2-(4-octylphenethyl)-propane-1,3-diyl Diacetate

6. Schembl4917300

7. Dtxsid50442936

8. Amy22206

9. Bcp14873

10. Zinc72399458

11. Acetamide, N-[1,1-bis[(acetyloxy)

12. Akos016003565

13. Ac-25900

14. Da-18761

15. Cs-0166483

16. Ft-0663175

17. A882962

18. 2-acetamido-2-(4-octylphenethyl)propane-1,3-diyldiacetate

19. 2-acetamido-2-acetoxymethyl-4-(4-octylphenyl)butyl Acetate

20. Acetamide,n-(1,1-bis((acetyloxy)methyl)-3-(4-octylphenyl)propyl)-

21. 2-acetamido-2-(4-octylphenethyl)propane-1,3-diyl Diacetate (fingolimod Impurity

22. 2-acetamido-2-[(acetyloxy)methyl]-4-(4-octylphenyl)butyl Acetate (non-preferred Name)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₉NO₅
Molecular Weight	433.6 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	17
Exact Mass	433.28282334 g/mol
Monoisotopic Mass	433.28282334 g/mol
Topological Polar Surface Area	81.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	522
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

CAS 162358-09-0