CAS 114736-25-3

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Also known as: 114736-25-3, Ethyl (e)-4,4-dimethoxybut-2-enoate, 2-butenoic acid, 4,4-dimethoxy-, ethyl ester, (e)-, Ethyl (2e)-4,4-dimethoxybut-2-enoate, (e)-ethyl4,4-dimethoxybut-2-enoate, Schembl632676

Molecular Formula

C₈H₁₄O₄

Molecular Weight

174.19 g/mol

InChI Key

SIRJFJKWVNTUKV-AATRIKPKSA-N

1 2D Structure

CAS 114736-25-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (E)-4,4-dimethoxybut-2-enoate

2.1.2 InChI

InChI=1S/C8H14O4/c1-4-12-7(9)5-6-8(10-2)11-3/h5-6,8H,4H2,1-3H3/b6-5+

2.1.3 InChI Key

SIRJFJKWVNTUKV-AATRIKPKSA-N

2.1.4 Canonical SMILES

CCOC(=O)C=CC(OC)OC

2.1.5 Isomeric SMILES

CCOC(=O)/C=C/C(OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114736-25-3

2. Ethyl (e)-4,4-dimethoxybut-2-enoate

3. 2-butenoic Acid, 4,4-dimethoxy-, Ethyl Ester, (e)-

4. Ethyl (2e)-4,4-dimethoxybut-2-enoate

5. (e)-ethyl4,4-dimethoxybut-2-enoate

6. Schembl632676

7. Dtxsid00552473

8. Mfcd06204472

9. Zinc34187404

10. Akos006293513

11. Ds-6753

12. 4,4-dimethoxy-2-butenoic Acid Ethyl Ester

13. Cs-0141403

14. 2-butenoic Acid, 4,4-dimethoxy-, Ethyl Ester

15. (e)-4,4-dimethoxy-2-butenoic Acid Ethyl Ester

16. (2e)-4,4-dimethoxy-2-butenoic Acid Ethyl Ester

17. (e)-4,4-dimethoxy-but-2-enoic Acid Ethyl Ester

18. A855337

19. 2-butenoic Acid, 4,4-dimethoxy-, Ethyl Ester, (2e)-

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄O₄
Molecular Weight	174.19 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	174.08920892 g/mol
Monoisotopic Mass	174.08920892 g/mol
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	149
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