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2D Structure
Also known as: 212776-19-7, Trans 4-dimethylaminocrotonic acid methyl ester, 501332-25-8, Methyl 4-(dimethylamino)but-2-enoate, Methyl (e)-4-(dimethylamino)but-2-enoate, A949dw99cz
Molecular Formula
C7H13NO2
Molecular Weight
143.18  g/mol
InChI Key
CIBYNORTVQSQMW-SNAWJCMRSA-N
FDA UNII
A949DW99CZ

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 Weight 143.18 g/mol
Molecular Formula C7H13NO2
XLogP30.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass143.094628657 g/mol
Monoisotopic Mass143.094628657 g/mol
Topological Polar Surface Area29.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1