CAS 103890-69-3

1 2D Structure

CAS 103890-69-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (E)-3-(2-formylphenyl)prop-2-enoate

2.1.2 InChI

InChI=1S/C14H16O3/c1-14(2,3)17-13(16)9-8-11-6-4-5-7-12(11)10-15/h4-10H,1-3H3/b9-8+

2.1.3 InChI Key

AXPDMCJJNSJNCA-CMDGGOBGSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)C=CC1=CC=CC=C1C=O

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)/C=C/C1=CC=CC=C1C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 103890-69-3

2. Tert-butyl (e)-3-(2-formylphenyl)prop-2-enoate

3. (e)-tert-butyl 3-(2-formylphenyl)acrylate

4. Schembl5468473

5. Schembl5468478

6. Dtxsid20450947

7. (e)-3-(2-formylphenyl)-2-propenoicacid1,1-dimethylethylester

8. Zinc22002097

9. Akos015913871

10. (e)-2-formylcinnamic Acid Tert-butyl Ester

11. Tert-butyl (e)-3-(2-formylphenyl)acrylate

12. 2-formylbenzeneacrylic Acid Tert-butyl Ester

13. 890f693

14. A1-01697

15. (e)-3-(2-formylphenyl)-2-propenoic Acid Tert-butyl Ester

16. (e)-3-(2-formyiphenyl)-2-propenoic Acid 1,1-dimethyl Ethyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₆O₃
Molecular Weight	232.27 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	232.109944368 g/mol
Monoisotopic Mass	232.109944368 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	299
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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