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2D Structure
Also known as: 54757-47-0, 62924-31-6, 4-(4-methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one, (e)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one, (e)-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one, 4-(4-methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one
Molecular Formula
C14H18O2
Molecular Weight
218.29  g/mol
InChI Key
NMRRLIHKRCVLLQ-VOTSOKGWSA-N

1 2D Structure

2D Structure

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 Weight 218.29 g/mol
Molecular Formula C14H18O2
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass218.130679813 g/mol
Monoisotopic Mass218.130679813 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1