Np mrd loader

Showing NP-Card for Ethyl methyl-p-tolylglycidate (NP0336988)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 08:46:24 UTC
Updated at2024-09-11 08:46:25 UTC
NP-MRD IDNP0336988
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl methyl-p-tolylglycidate
Description Based on a literature review very few articles have been published on Ethyl methyl-p-tolylglycidate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336988 (Ethyl methyl-p-tolylglycidate)


  Mrv2104 05262311182D          

 16 17  0  0  0  0            999 V2000
    4.0676   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
Download

3D MOL for NP0336988 (Ethyl methyl-p-tolylglycidate)

Download
3D SDF for NP0336988 (Ethyl methyl-p-tolylglycidate)

  Mrv2104 05262311182D          

 16 17  0  0  0  0            999 V2000
    4.0676   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3

> <INCHI_KEY>
RJQNJKOCFCXTHZ-UHFFFAOYNA-N

> <FORMULA>
C13H16O3

> <MOLECULAR_WEIGHT>
220.268

> <EXACT_MASS>
220.109944375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.283297673530797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

> <JCHEM_LOGP>
2.7239043433333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333337692270337

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
60.353300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336988 (Ethyl methyl-p-tolylglycidate)
Download
PDB for NP0336988 (Ethyl methyl-p-tolylglycidate)
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       7.593  -6.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.563   3.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.593  -5.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.349   0.697   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.063   2.740   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.529  -0.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.243   1.750   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.616   2.213   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.976   0.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.925  -2.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.259  -2.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.155  -0.757   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.593  -2.090   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.259  -4.400   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.385  -2.090   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   13                                                            
CONECT    4    1   15                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    2    5    6                                                  
CONECT   10    7    8   13                                                  
CONECT   11   12   13   16                                                  
CONECT   12   11   14   15                                                  
CONECT   13    3   10   11   16                                             
CONECT   14   12                                                            
CONECT   15    4   12                                                       
CONECT   16   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

Download
3D PDB for NP0336988 (Ethyl methyl-p-tolylglycidate)
Download
SMILES for NP0336988 (Ethyl methyl-p-tolylglycidate)
CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1
Download
INCHI for NP0336988 (Ethyl methyl-p-tolylglycidate)
InChI=1/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
Ethyl methyl-p-tolylglycidic acidGenerator
Chemical FormulaC13H16O3
Average Mass220.2680 Da
Monoisotopic Mass220.10994 Da
IUPAC Nameethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate
Traditional Nameethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1
InChI Identifier
InChI=1/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChI KeyRJQNJKOCFCXTHZ-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
logP2.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.35 m³·mol⁻¹ChemAxon
Polarizability24.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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