CAS 6626-84-2

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl 2-benzylidenepropanedioate

2.1.2 InChI

InChI=1S/C12H12O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h3-8H,1-2H3

2.1.3 InChI Key

HPLVTKYRGZZXJF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C(=CC1=CC=CC=C1)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6626-84-2

2. Dimethyl 2-benzylidenemalonate

3. Dimethyl 2-benzylidenepropanedioate

4. Propanedioic Acid, (phenylmethylene)-, Dimethyl Ester

5. Chembl2148166

6. 1,3-dimethyl 2-(phenylmethylidene)propanedioate

7. Malonic Acid, Benzylidene-, Dimethyl Ester

8. Dimethyl Benzylidene Malonate

9. Dimethyl2-benzylidenemalonate

10. Schembl77732

11. Dtxsid40288966

12. Nsc58321

13. Zinc1689019

14. Bdbm50391679

15. Mfcd00087288

16. Nsc-58321

17. Akos024333820

18. As-59552

19. Cs-0035640

20. 2-benzylidene-propanedioic Acid Dimethyl Ester

21. W12665

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂O₄
Molecular Weight	220.22 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	220.07355886 g/mol
Monoisotopic Mass	220.07355886 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	269
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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