Enol-oxaloacetate

Synopsis, Chemistry

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Also known as: Hydroxyfumarate, 2-hydroxyethylenedicarboxylate, Chebi:17479, (2z)-2-hydroxybut-2-enedioate, Q27102420

Molecular Formula

C₄H₂O₅-₂

Molecular Weight

130.06 g/mol

InChI Key

UWYVPFMHMJIBHE-UPHRSURJSA-L

1 2D Structure

Enol-oxaloacetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-4-hydroxy-2-oxido-4-oxobut-2-enoate

2.1.2 InChI

InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-

2.1.3 InChI Key

UWYVPFMHMJIBHE-UPHRSURJSA-L

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Hydroxyfumarate

2. 2-hydroxyethylenedicarboxylate

3. Chebi:17479

4. (2z)-2-hydroxybut-2-enedioate

5. Q27102420

2.3 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₂O₅-₂
Molecular Weight	130.06 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	129.99022316 g/mol
Monoisotopic Mass	129.99022316 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	9
Formal Charge	-2
Complexity	162
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