CAS 5708-19-0

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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

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 Formula	C₇H₁₀O₂
Molecular Weight	126.15 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	126.068079557 g/mol
Monoisotopic Mass	126.068079557 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	138
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1