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2D Structure
Also known as: 6626-84-2, Dimethyl 2-benzylidenemalonate, Dimethyl 2-benzylidenepropanedioate, Propanedioic acid, (phenylmethylene)-, dimethyl ester, Chembl2148166, 1,3-dimethyl 2-(phenylmethylidene)propanedioate
Molecular Formula
C12H12O4
Molecular Weight
220.22  g/mol
InChI Key
HPLVTKYRGZZXJF-UHFFFAOYSA-N

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 Weight 220.22 g/mol
Molecular Formula C12H12O4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass220.07355886 g/mol
Monoisotopic Mass220.07355886 g/mol
Topological Polar Surface Area52.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity269
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1