1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-4-ethoxy-4-oxobut-2-enoate

2.1.2 InChI

InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/p-1/b4-3+

2.1.3 InChI Key

XLYMOEINVGRTEX-ONEGZZNKSA-M

2.1.4 Canonical SMILES

CCOC(=O)C=CC(=O)[O-]

2.1.5 Isomeric SMILES

CCOC(=O)/C=C/C(=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Mono-ethylfumarate

2. Mono Ethyl Fumarate

3. Akos024438658

4. (e)-4-ethoxy-4-oxidanylidene-but-2-enoate

5. A817384

2.3 Create Date

2005-09-09

3 Chemical and Physical Properties

Molecular Formula	C₆H₇O₄-
Molecular Weight	143.12 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	143.03443370 g/mol
Monoisotopic Mass	143.03443370 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	10
Formal Charge	-1
Complexity	154
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

Ethyl Fumarate