potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate

C13H18KNO7 — CID 159180729

IUPACpotassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate
SMILESCCOC(=O)C(=O)OCC.CCOC(=O)C([O-])=C(C)C#N.[K+]
InChIInChI=1S/C7H9NO3.C6H10O4.K/c1-3-11-7(10)6(9)5(2)4-8;1-3-9-5(7)6(8)10-4-2;/h9H,3H2,1-2H3;3-4H2,1-2H3;/q;;+1/p-1
InChIKeyKMVVENFVANSZGN-UHFFFAOYSA-M
MW339.39 g/mol
LogP-3.18
Rot. Bonds4

About potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate

potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate (PubChem CID 159180729) has the molecular formula C13H18KNO7 and a molecular weight of 339.39 g/mol. Its IUPAC name is potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate.

Molecular Properties

Compound Namepotassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate
PubChem CID159180729
Molecular FormulaC13H18KNO7
Molecular Weight339.39 g/mol
Exact Mass339.07
IUPAC Namepotassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate
SMILESCCOC(=O)C(=O)OCC.CCOC(=O)C([O-])=C(C)C#N.[K+]
InChIInChI=1S/C7H9NO3.C6H10O4.K/c1-3-11-7(10)6(9)5(2)4-8;1-3-9-5(7)6(8)10-4-2;/h9H,3H2,1-2H3;3-4H2,1-2H3;/q;;+1/p-1
InChIKeyKMVVENFVANSZGN-UHFFFAOYSA-M
XLogP-3.18
TPSA125.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-3.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium 2-ethoxy-2-oxoacetate
CID 23678856
azanium 2-ethoxy-2-oxoacetate
CID 141289359
CID 159370772
CID 159370772
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
diethyl oxalate;ethyl acetate
CID 160900883
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
(E)-3,4-diethoxy-4-oxobut-2-en-2-olate
CID 54690084
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl 2-oxo(213C)propanoate
CID 71309469
acetonitrile;ethyl acetate
CID 158437642

Frequently Asked Questions

What is the IUPAC name of potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate?
The IUPAC name of potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate (CID 159180729) is potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate.
What is the SMILES notation for potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate?
The canonical SMILES for potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate is CCOC(=O)C(=O)OCC.CCOC(=O)C([O-])=C(C)C#N.[K+].
What is the InChIKey of potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate?
The InChIKey is KMVVENFVANSZGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO3.C6H10O4.K/c1-3-11-7(10)6(9)5(2)4-8;1-3-9-5(7)6(8)10-4-2;/h9H,3H2,1-2H3;3-4H2,1-2H3;/q;;+1/p-1.
What are the key properties of potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate?
potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate has a molecular weight of 339.39 g/mol, XLogP of -3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-cyano-1-ethoxy-1-oxobut-2-en-2-olate;diethyl oxalate is sourced from PubChem (CID 159180729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).