1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate

2.1.2 InChI

InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/q;+1/p-1/b10-9-;

2.1.3 InChI Key

QMWWAEFYIXXXQW-KVVVOXFISA-M

2.1.4 Canonical SMILES

CCOC(=O)C=C(C)NC(C1=CC=CC=C1)C(=O)[O-].[K+]

2.1.5 Isomeric SMILES

CCOC(=O)/C=C(/C)\NC(C1=CC=CC=C1)C(=O)[O-].[K+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl8624951

2. Benzeneacetic Acid, Alpha-((3-ethoxy-1-methyl-3-oxo-1-propen-1-yl)amino)-, Potassium Salt (1:1), (alphar)-

3. Einecs 213-510-5

4. Akos015918482

5. Ec 213-510-5

6. Benzeneacetic Acid, Alpha-((3-ethoxy-1-methyl-3-oxo-1-propenyl)amino)-, Monopotassium Salt, (r)-

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₆KNO₄
Molecular Weight	301.38 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	301.07163948 g/mol
Monoisotopic Mass	301.07163948 g/mol
Topological Polar Surface Area	78.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	351
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Dane Salt