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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

CAS 6626-84-2
1 2D Structure

CAS 6626-84-2

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

BUILDING BLOCK

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