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2D Structure
Also known as: 1228837-05-5, 2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde, 2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexene-1-carboxaldehyde, 2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enecarbaldehyde, 2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-ene-1-carbaldehyde, 2-(4-chlorophenyl)-4,4-dimethyl-cyclohexene-1-carbaldehyde
Molecular Formula
C15H17ClO
Molecular Weight
248.75  g/mol
InChI Key
OOUSVDAPSBFSBR-UHFFFAOYSA-N

1 2D Structure

2D Structure

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 Weight 248.75 g/mol
Molecular Formula C15H17ClO
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass248.0967929 g/mol
Monoisotopic Mass248.0967929 g/mol
Topological Polar Surface Area17.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity322
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1