1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (E)-4-(dimethylamino)but-2-enoate

2.1.2 InChI

InChI=1S/C7H13NO2/c1-8(2)6-4-5-7(9)10-3/h4-5H,6H2,1-3H3/b5-4+

2.1.3 InChI Key

CIBYNORTVQSQMW-SNAWJCMRSA-N

2.1.4 Canonical SMILES

CN(C)CC=CC(=O)OC

2.1.5 Isomeric SMILES

CN(C)C/C=C/C(=O)OC

2.2 Other Identifiers

2.2.1 UNII

A949DW99CZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 212776-19-7

2. Trans 4-dimethylaminocrotonic Acid Methyl Ester

3. 501332-25-8

4. Methyl 4-(dimethylamino)but-2-enoate

5. Methyl (e)-4-(dimethylamino)but-2-enoate

6. A949dw99cz

7. Methyl (2e)-4-(dimethylamino)-2-butenoate

8. 2-butenoic Acid, 4-(dimethylamino)-, Methyl Ester, (2e)-

9. Unii-a949dw99cz

10. Schembl938157

11. Methyl 4-dimethylaminocrotonate

12. Mfcd18207077

13. Zinc34752966

14. (e)-methyl-4-(dimethylamino)but-2-enoate

15. Methyl4-(dimethylamino)but-2-enoate

16. Cs-0166767

17. Methyl (2e)-4-(dimethylamino)but-2-enoate

18. D70009

2.4 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃NO₂
Molecular Weight	143.18 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	143.094628657 g/mol
Monoisotopic Mass	143.094628657 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	130
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

CAS 212776-19-7