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Showing NP-Card for (E)-4-ethoxy-2-ethylidenesuccinic acid (NP0332150)

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Record Information
Version1.0
Created at2023-11-29 04:16:10 UTC
Updated at2024-04-19 10:01:13 UTC
NP-MRD IDNP0332150
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-4-ethoxy-2-ethylidenesuccinic acid
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332150 ((E)-4-ethoxy-2-ethylidenesuccinic acid)


  Mrv2104 11292304162D          

 12 11  0  0  0  0            999 V2000
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
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3D MOL for NP0332150 ((E)-4-ethoxy-2-ethylidenesuccinic acid)

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3D SDF for NP0332150 ((E)-4-ethoxy-2-ethylidenesuccinic acid)

  Mrv2104 11292304162D          

 12 11  0  0  0  0            999 V2000
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C\C(=C/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c1-3-6(8(10)11)5-7(9)12-4-2/h3H,4-5H2,1-2H3,(H,10,11)/b6-3+

> <INCHI_KEY>
FNRBARGUUPAXGA-ZZXKWVIFSA-N

> <FORMULA>
C8H12O4

> <MOLECULAR_WEIGHT>
172.18

> <EXACT_MASS>
172.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.249296486894348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid

> <JCHEM_LOGP>
0.9421616873333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235221400114686

> <JCHEM_PKA_STRONGEST_BASIC>
-7.087856420616154

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
43.106100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0332150 ((E)-4-ethoxy-2-ethylidenesuccinic acid)
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PDB for NP0332150 ((E)-4-ethoxy-2-ethylidenesuccinic acid)
HEADER    PROTEIN                                 29-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-NOV-23         0                                  
HETATM    1  C   UNK     0      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.976  -0.976   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.691  -0.976   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0332150 ((E)-4-ethoxy-2-ethylidenesuccinic acid)
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SMILES for NP0332150 ((E)-4-ethoxy-2-ethylidenesuccinic acid)
CCOC(=O)C\C(=C/C)C(O)=O
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INCHI for NP0332150 ((E)-4-ethoxy-2-ethylidenesuccinic acid)
InChI=1S/C8H12O4/c1-3-6(8(10)11)5-7(9)12-4-2/h3H,4-5H2,1-2H3,(H,10,11)/b6-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H12O4
Average Mass172.1800 Da
Monoisotopic Mass172.07356 Da
IUPAC Name(2E)-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid
Traditional Name(2E)-2-(2-ethoxy-2-oxoethyl)but-2-enoic acid
CAS Registry NumberNot Available
SMILES
CCOC(=O)C\C(=C/C)C(O)=O
InChI Identifier
InChI=1S/C8H12O4/c1-3-6(8(10)11)5-7(9)12-4-2/h3H,4-5H2,1-2H3,(H,10,11)/b6-3+
InChI KeyFNRBARGUUPAXGA-ZZXKWVIFSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)wangxn@sdu.edu.cnShandong UniversityXiao-Ning Wang2023-11-29View Spectrum
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
logP0.94ChemAxon
pKa (Strongest Acidic)4.24ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.11 m³·mol⁻¹ChemAxon
Polarizability17.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available