CAS 54757-47-0

1 2D Structure

CAS 54757-47-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one

2.1.2 InChI

InChI=1S/C14H18O2/c1-9-8-14(16-5)12(4)11(3)13(9)7-6-10(2)15/h6-8H,1-5H3/b7-6+

2.1.3 InChI Key

NMRRLIHKRCVLLQ-VOTSOKGWSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C(=C1C=CC(=O)C)C)C)OC

2.1.5 Isomeric SMILES

CC1=CC(=C(C(=C1/C=C/C(=O)C)C)C)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54757-47-0

2. 62924-31-6

3. 4-(4-methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one

4. (e)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one

5. (e)-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

6. 4-(4-methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one

7. Einecs 263-760-4

8. 4-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

9. Schembl10753117

10. (e)-4-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

11. (3e)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one

12. Dtxsid701197726

13. Zinc235432

14. Mfcd00449197

15. Stl372779

16. Akos000560110

17. Ac-8395

18. As-10567

19. Cs-0160979

20. C75570

21. Ab00076006-01

22. A918191

23. (3e)-4-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

24. (e)-4-(4-methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one

25. 3-buten-2-one, 4-(4-methoxy-2,3,6-trimethylphenyl)-, (e)-

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈O₂
Molecular Weight	218.29 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	218.130679813 g/mol
Monoisotopic Mass	218.130679813 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	270
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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