Np mrd loader

Showing NP-Card for Ethyl vanillin isobutyrate (NP0337406)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 10:43:00 UTC
Updated at2024-09-11 10:43:01 UTC
NP-MRD IDNP0337406
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl vanillin isobutyrate
DescriptionEthyl vanillin isobutyrate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Ethyl vanillin isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl vanillin isobutyrate is a sweet, chocolate, and creamy tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337406 (Ethyl vanillin isobutyrate)


  Mrv0541 05061309572D          

 17 17  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
Download

3D MOL for NP0337406 (Ethyl vanillin isobutyrate)

Download
3D SDF for NP0337406 (Ethyl vanillin isobutyrate)

  Mrv0541 05061309572D          

 17 17  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337406

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1=C(OC(=O)C(C)C)C=CC(C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3

> <INCHI_KEY>
BTCQMCOBMIXUCG-UHFFFAOYSA-N

> <FORMULA>
C13H16O4

> <MOLECULAR_WEIGHT>
236.2637

> <EXACT_MASS>
236.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.073011309271966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-4-formylphenyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.7356679493333336

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.919229871131943

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
64.1876

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-4-formylphenyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337406 (Ethyl vanillin isobutyrate)
Download
PDB for NP0337406 (Ethyl vanillin isobutyrate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1   16                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7   10   12                                                       
CONECT    8   10   14                                                       
CONECT    9    2    3   13                                                  
CONECT   10    5    7    8                                                  
CONECT   11    6   12   17                                                  
CONECT   12    7   11   16                                                  
CONECT   13    9   15   17                                                  
CONECT   14    8                                                            
CONECT   15   13                                                            
CONECT   16    4   12                                                       
CONECT   17   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Download
3D PDB for NP0337406 (Ethyl vanillin isobutyrate)
Download
SMILES for NP0337406 (Ethyl vanillin isobutyrate)
CCOC1=C(OC(=O)C(C)C)C=CC(C=O)=C1
Download
INCHI for NP0337406 (Ethyl vanillin isobutyrate)
InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
2-Ethoxy-4-formylphenyl isobutyrateChEBI
2-Methylpropanoic acid 2-ethoxy-4-formylphenyl esterChEBI
4-Isobutanoyloxy-3-ethoxybenzaldehydeChEBI
2-Ethoxy-4-formylphenyl isobutyric acidGenerator
2-Methylpropanoate 2-ethoxy-4-formylphenyl esterGenerator
Ethyl vanillin isobutyric acidGenerator
2-Ethoxy-4-formylphenyl 2-methylpropanoateHMDB
2-Ethoxy-4-formylphenyl 2-methylpropanoic acidGenerator
Chemical FormulaC13H16O4
Average Mass236.2637 Da
Monoisotopic Mass236.10486 Da
IUPAC Name2-ethoxy-4-formylphenyl 2-methylpropanoate
Traditional Name2-ethoxy-4-formylphenyl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
CCOC1=C(OC(=O)C(C)C)C=CC(C=O)=C1
InChI Identifier
InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3
InChI KeyBTCQMCOBMIXUCG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol esters  
Sub ClassNot Available
Direct ParentPhenol esters  
Alternative Parents
Substituents
  • Phenol ester
    • 

  • Phenoxy compound
    • 

  • Benzaldehyde
    • 

  • Benzoyl
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Aryl-aldehyde
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP2.62ALOGPS
logP2.74ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity64.19 m³·mol⁻¹ChemAxon
Polarizability25.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037683  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016810  
KNApSAcK IDNot Available
Chemspider ID586073  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound673160  
PDB IDNot Available
ChEBI ID143870  
Good Scents IDNot Available
References
General ReferencesNot Available