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Also known as: 5708-19-0, (1s)-cyclohex-3-ene-1-carboxylic acid, (s)-cyclohex-3-enecarboxylic acid, (s)-3-cyclohexene-1-carboxylic acid, (s)-(+)-3-cyclohexenecarboxylic acid, 3-cyclohexene-1-carboxylic acid, (1s)-
Molecular Formula
C7H10O2
Molecular Weight
126.15  g/mol
InChI Key
VUSWCWPCANWBFG-ZCFIWIBFSA-N

CAS 5708-19-0
1 2D Structure

CAS 5708-19-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S)-cyclohex-3-ene-1-carboxylic acid
2.1.2 InChI
InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)/t6-/m1/s1
2.1.3 InChI Key
VUSWCWPCANWBFG-ZCFIWIBFSA-N
2.1.4 Canonical SMILES
C1CC(CC=C1)C(=O)O
2.1.5 Isomeric SMILES
C1C[C@@H](CC=C1)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 5708-19-0

2. (1s)-cyclohex-3-ene-1-carboxylic Acid

3. (s)-cyclohex-3-enecarboxylic Acid

4. (s)-3-cyclohexene-1-carboxylic Acid

5. (s)-(+)-3-cyclohexenecarboxylic Acid

6. 3-cyclohexene-1-carboxylic Acid, (1s)-

7. (s)-(-)-3-cyclohexene-1-carboxylic Acid

8. Mfcd08275437

9. (s)-cyclohex-3-enecarboxylicacid

10. (s)-(-)-cyclohex-3-enecarboxylic Acid

11. Schembl468425

12. Act03213

13. Zinc4202671

14. (s)-(-)-3-cyclohexenecarboxylicacid

15. Akos006287439

16. S)-(-)-3-cyclohexenecarboxylic Acid

17. (1s)-3-cyclohexene-1-carboxylic Acid

18. Am10071

19. Cs-w018428

20. Ac-33550

21. As-34197

22. Ft-0774177

23. 708n190

24. (s)-(-)-1,2,3,6-tetrahydrobenzoic Acid

25. (1s)-cyclohex-3-ene-1-carboxylic Acid; (s)-(+)-3-cyclohexenecarboxylic Acid

26. (s)-(-)-3-cyclohexenecarboxylic Acid; (s)-cyclohex-3-enecarboxylic Acid

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 126.15 g/mol
Molecular Formula C7H10O2
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass126.068079557 g/mol
Monoisotopic Mass126.068079557 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity138
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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