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Showing NP-Card for Potassium 2-(1'-ethoxy) ethoxypropanoate (NP0337026)

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Record Information
Version2.0
Created at2024-09-11 08:56:52 UTC
Updated at2024-09-11 08:56:53 UTC
NP-MRD IDNP0337026
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium 2-(1'-ethoxy) ethoxypropanoate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337026 (Potassium 2-(1'-ethoxy) ethoxypropanoate)


  Mrv2104 05262311292D          

 12 10  0  0  0  0            999 V2000
   -3.7882    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.2111    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.5726    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
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3D MOL for NP0337026 (Potassium 2-(1'-ethoxy) ethoxypropanoate)

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3D SDF for NP0337026 (Potassium 2-(1'-ethoxy) ethoxypropanoate)

  Mrv2104 05262311292D          

 12 10  0  0  0  0            999 V2000
   -3.7882    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.2111    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.5726    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <DATABASE_ID>
NP0337026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].CCOC(C)OC(C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C7H14O4.K/c1-4-10-6(3)11-5(2)7(8)9;/h5-6H,4H2,1-3H3,(H,8,9);/q;+1/p-1

> <INCHI_KEY>
KUWQDXACCYCNOY-UHFFFAOYNA-M

> <FORMULA>
C7H13KO4

> <MOLECULAR_WEIGHT>
200.275

> <EXACT_MASS>
200.04509039

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.381756864569702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 2-(1-ethoxyethoxy)propanoate

> <JCHEM_LOGP>
0.8207632580000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.078573832767431

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055688556975095

> <JCHEM_POLAR_SURFACE_AREA>
58.589999999999996

> <JCHEM_REFRACTIVITY>
49.872

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium 2-(1-ethoxyethoxy)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337026 (Potassium 2-(1'-ethoxy) ethoxypropanoate)
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PDB for NP0337026 (Potassium 2-(1'-ethoxy) ethoxypropanoate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.071   1.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.071   0.394   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.734  -0.376   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.397   0.394   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.067  -0.376   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.397   1.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.730   0.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.398  -0.376   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.730   1.934   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.937   0.394   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      -0.398  -1.934   0.000  0.00  0.00           O+0
HETATM   12  K   UNK     0       7.071  -1.069   0.000  0.00  0.00           K+1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   20    0
END

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3D PDB for NP0337026 (Potassium 2-(1'-ethoxy) ethoxypropanoate)
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SMILES for NP0337026 (Potassium 2-(1'-ethoxy) ethoxypropanoate)
[K+].CCOC(C)OC(C)C([O-])=O
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INCHI for NP0337026 (Potassium 2-(1'-ethoxy) ethoxypropanoate)
InChI=1/C7H14O4.K/c1-4-10-6(3)11-5(2)7(8)9;/h5-6H,4H2,1-3H3,(H,8,9);/q;+1/p-1
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SynonymsNot Available
Chemical FormulaC7H13KO4
Average Mass200.2750 Da
Monoisotopic Mass200.04509 Da
IUPAC Namepotassium 2-(1-ethoxyethoxy)propanoate
Traditional Namepotassium 2-(1-ethoxyethoxy)propanoate
CAS Registry NumberNot Available
SMILES
[K+].CCOC(C)OC(C)C([O-])=O
InChI Identifier
InChI=1/C7H14O4.K/c1-4-10-6(3)11-5(2)7(8)9;/h5-6H,4H2,1-3H3,(H,8,9);/q;+1/p-1
InChI KeyKUWQDXACCYCNOY-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.82ChemAxon
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.59 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.87 m³·mol⁻¹ChemAxon
Polarizability16.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available