CAS 1228837-05-5

1 2D Structure

CAS 1228837-05-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde

2.1.2 InChI

InChI=1S/C15H17ClO/c1-15(2)8-7-12(10-17)14(9-15)11-3-5-13(16)6-4-11/h3-6,10H,7-9H2,1-2H3

2.1.3 InChI Key

OOUSVDAPSBFSBR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)C=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1228837-05-5

2. 2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde

3. 2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexene-1-carboxaldehyde

4. 2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enecarbaldehyde

5. 2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-ene-1-carbaldehyde

6. 2-(4-chlorophenyl)-4,4-dimethyl-cyclohexene-1-carbaldehyde

7. 1-cyclohexene-1-carboxaldehyde, 2-(4-chlorophenyl)-4,4-dimethyl-

8. Ec 941-921-6

9. Amy345

10. Schembl1700136

11. Dtxsid601178993

12. Bcp23682

13. Cs-b1532

14. Mfcd28129706

15. Zinc116883805

16. Sb18651

17. Ac-29704

18. As-71677

19. Da-28209

20. Ft-0769545

21. A926004

2.3 Create Date

2015-02-12

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇ClO
Molecular Weight	248.75 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	248.0967929 g/mol
Monoisotopic Mass	248.0967929 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	322
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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