1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione

2.1.2 InChI

InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

2.1.3 InChI Key

WLWIMKWZMGJRBS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCC1=CC(=O)C=C(C1=O)OC

2.2 Other Identifiers

2.2.1 UNII

580KA9SG8W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-methoxy-6-n-pentyl-p-benzoquinone

2.3.2 Depositor-Supplied Synonyms

1. 15121-94-5

2. 2-methoxy-6-n-pentyl-p-benzoquinone

3. 2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione

4. Chebi:8413

5. 2-methoxy-6-n-pentyl-1,4-benzoquinone

6. 2,5-cyclohexadiene-1,4-dione, 2-methoxy-6-pentyl-

7. 2-methoxy-6-pentyl-1,4-benzoquinone

8. 580ka9sg8w

9. 2-methoxy-6-pentyl-2,5-cyclohexadiene-1,4-dione

10. Unii-580ka9sg8w

11. P-benzoquinone, 2-methoxy-6-pentyl-

12. Epitope Id:131800

13. Schembl362895

14. 2-methoxy-6-pentylbenzoquinone

15. Chembl451919

16. Dtxsid20164734

17. 2-methoxy-6-phentyl-p-benzochinone

18. Hy-n6067

19. Zinc1531806

20. Bdbm50555909

21. Mfcd00221604

22. Akos037514795

23. Cs-0032289

24. Q20054545

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O₃
Molecular Weight	208.25 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	208.109944368 g/mol
Monoisotopic Mass	208.109944368 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	324
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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