dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate

C14H13K2NO6 — CID 158712689

IUPACdipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
SMILESCCOC(=O)C(C#N)CC(=O)c1ccccc1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C13H13NO3.CH2O3.2K/c1-2-17-13(16)11(9-14)8-12(15)10-6-4-3-5-7-10;2-1(3)4;;/h3-7,11H,2,8H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeySCNCUMIUAFGELH-UHFFFAOYSA-L
MW369.46 g/mol
LogP-6.48
Rot. Bonds5

About dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate

dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate (PubChem CID 158712689) has the molecular formula C14H13K2NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate.

Molecular Properties

Compound Namedipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
PubChem CID158712689
Molecular FormulaC14H13K2NO6
Molecular Weight369.46 g/mol
Exact Mass369.00
IUPAC Namedipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
SMILESCCOC(=O)C(C#N)CC(=O)c1ccccc1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C13H13NO3.CH2O3.2K/c1-2-17-13(16)11(9-14)8-12(15)10-6-4-3-5-7-10;2-1(3)4;;/h3-7,11H,2,8H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeySCNCUMIUAFGELH-UHFFFAOYSA-L
XLogP-6.48
TPSA130.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 5-6.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate
CID 134899560
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
2-phenacylhexanenitrile
CID 162717827
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
CID 44614627
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
ethyl 2-cyano-5-phenylpent-4-enoate
CID 72737820
diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
CID 168863829
diethyl 2,4-dicyanopentanedioate
CID 15932776

Frequently Asked Questions

What is the IUPAC name of dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate?
The IUPAC name of dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate (CID 158712689) is dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate.
What is the SMILES notation for dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate?
The canonical SMILES for dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate is CCOC(=O)C(C#N)CC(=O)c1ccccc1.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate?
The InChIKey is SCNCUMIUAFGELH-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H13NO3.CH2O3.2K/c1-2-17-13(16)11(9-14)8-12(15)10-6-4-3-5-7-10;2-1(3)4;;/h3-7,11H,2,8H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate?
dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate has a molecular weight of 369.46 g/mol, XLogP of -6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate is sourced from PubChem (CID 158712689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).