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Showing NP-Card for Ethyl 2-benzylacetoacetate (NP0337407)

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Record Information
Version2.0
Created at2024-09-11 10:43:16 UTC
Updated at2024-09-11 10:43:16 UTC
NP-MRD IDNP0337407
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 2-benzylacetoacetate
Description Based on a literature review very few articles have been published on Ethyl 2-benzylacetoacetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337407 (Ethyl 2-benzylacetoacetate)


  Mrv2104 05262313152D          

 16 16  0  0  0  0            999 V2000
    3.1599    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
Download

3D MOL for NP0337407 (Ethyl 2-benzylacetoacetate)

Download
3D SDF for NP0337407 (Ethyl 2-benzylacetoacetate)

  Mrv2104 05262313152D          

 16 16  0  0  0  0            999 V2000
    3.1599    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C(CC1=CC=CC=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3

> <INCHI_KEY>
XDWQYMXQMNUWID-UHFFFAOYNA-N

> <FORMULA>
C13H16O3

> <MOLECULAR_WEIGHT>
220.268

> <EXACT_MASS>
220.109944375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.594190742758876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-benzyl-3-oxobutanoate

> <JCHEM_LOGP>
2.622569181

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.700703971817138

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010968684509268

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
61.32710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl α-benzylacetoacetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337407 (Ethyl 2-benzylacetoacetate)
Download
PDB for NP0337407 (Ethyl 2-benzylacetoacetate)
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       5.898   5.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.828   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.908   9.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.138  10.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.138   8.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598  10.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   8.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   9.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.828   9.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.518   8.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.978   8.264   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.518   5.596   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.208   9.597   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.208   6.930   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1   16                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9   11   12                                                       
CONECT   10    2   12   14                                                  
CONECT   11    7    8    9                                                  
CONECT   12    9   10   13                                                  
CONECT   13   12   15   16                                                  
CONECT   14   10                                                            
CONECT   15   13                                                            
CONECT   16    3   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

Download
3D PDB for NP0337407 (Ethyl 2-benzylacetoacetate)
Download
SMILES for NP0337407 (Ethyl 2-benzylacetoacetate)
CCOC(=O)C(CC1=CC=CC=C1)C(C)=O
Download
INCHI for NP0337407 (Ethyl 2-benzylacetoacetate)
InChI=1/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
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Synonyms
ValueSource
Ethyl 2-benzylacetoacetic acidGenerator
Chemical FormulaC13H16O3
Average Mass220.2680 Da
Monoisotopic Mass220.10994 Da
IUPAC Nameethyl 2-benzyl-3-oxobutanoate
Traditional Nameethyl α-benzylacetoacetate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(CC1=CC=CC=C1)C(C)=O
InChI Identifier
InChI=1/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChI KeyXDWQYMXQMNUWID-UHFFFAOYNA-N
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
logP2.62ChemAxon
pKa (Strongest Acidic)13.7ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.33 m³·mol⁻¹ChemAxon
Polarizability23.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available