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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

CAS 114736-25-3
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 Weight 174.19 g/mol
Molecular Formula C8H14O4
XLogP30.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass174.08920892 g/mol
Monoisotopic Mass174.08920892 g/mol
Topological Polar Surface Area44.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity149
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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