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2D Structure
Also known as: 76811-97-7, Ethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate, Ethyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate, Schembl4581793, Dtxsid101202709, Ethyl 4-(4-chloro-1-oxobutyl)-
Molecular Formula
C16H21ClO3
Molecular Weight
296.79  g/mol
InChI Key
NQQITLVKOMJPDY-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
2.1.2 InChI
InChI=1S/C16H21ClO3/c1-4-20-15(19)16(2,3)13-9-7-12(8-10-13)14(18)6-5-11-17/h7-10H,4-6,11H2,1-3H3
2.1.3 InChI Key
NQQITLVKOMJPDY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C(C)(C)C1=CC=C(C=C1)C(=O)CCCCl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 76811-97-7

2. Ethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate

3. Ethyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate

4. Schembl4581793

5. Dtxsid101202709

6. Ethyl 4-(4-chloro-1-oxobutyl)-

7. A,

8. A-dimethylbenzeneacetate

9. Zinc98090375

10. Db-056137

11. Ft-0641614

12. 811e977

13. Ethyl 4-(4-chloro-1-oxobutyl)-,-dimethylbenzeneacetate

14. Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alphadimethylbenzeneacetate

15. Ethyl 4-(4-chloro-1-oxobutyl)-alpha, Alpha-dimethylphenylacetate

16. Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylphenylacetate

17. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propionic Acid, Ethyl Ester

18. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-proprionic Acid, Ethyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 296.79 g/mol
Molecular Formula C16H21ClO3
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass296.1179222 g/mol
Monoisotopic Mass296.1179222 g/mol
Topological Polar Surface Area43.4 Ų
Heavy Atom Count20
Formal Charge0
Complexity331
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1