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Showing NP-Card for 4,5-Dimethyl-2-propyloxazole (NP0048916)

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Record Information
Version2.0
Created at2022-03-17 21:04:12 UTC
Updated at2022-03-17 21:04:13 UTC
NP-MRD IDNP0048916
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,5-Dimethyl-2-propyloxazole
Description4,5-Dimethyl-2-propyloxazole, also known as 2-N-propyl-4,5-dimethyloxazole, belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 4,5-Dimethyl-2-propyloxazole is a moderately basic compound (based on its pKa). 4,5-Dimethyl-2-propyloxazole is a burnt and roasted tasting compound. Outside of the human body, 4,5-Dimethyl-2-propyloxazole has been detected, but not quantified in, coffee and coffee products. This could make 4,5-dimethyl-2-propyloxazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048916 (4,5-Dimethyl-2-propyloxazole)


  Mrv0541 05061310032D          

 10 10  0  0  0  0            999 V2000
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0048916 (4,5-Dimethyl-2-propyloxazole)

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3D SDF for NP0048916 (4,5-Dimethyl-2-propyloxazole)

  Mrv0541 05061310032D          

 10 10  0  0  0  0            999 V2000
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=NC(C)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3

> <INCHI_KEY>
SDRFPOFMNGISHT-UHFFFAOYSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.1949

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.782602228048432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dimethyl-2-propyl-1,3-oxazole

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.5142379353333335

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8063017952408564

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
40.1772

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-propyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048916 (4,5-Dimethyl-2-propyloxazole)
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PDB for NP0048916 (4,5-Dimethyl-2-propyloxazole)
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      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    2    7    9                                                  
CONECT    7    3    6   10                                                  
CONECT    8    5    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0048916 (4,5-Dimethyl-2-propyloxazole)
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SMILES for NP0048916 (4,5-Dimethyl-2-propyloxazole)
CCCC1=NC(C)=C(C)O1
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INCHI for NP0048916 (4,5-Dimethyl-2-propyloxazole)
InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
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Synonyms
ValueSource
2-N-Propyl-4,5-dimethyloxazoleHMDB
4,5-Dimethyl-2-propyl-1,3-oxazoleHMDB
4,5-Dimethyl-2-propyl-oxazoleHMDB
Chemical FormulaC8H13NO
Average Mass139.1949 Da
Monoisotopic Mass139.09971 Da
IUPAC Name4,5-dimethyl-2-propyl-1,3-oxazole
Traditional Name4,5-dimethyl-2-propyl-1,3-oxazole
CAS Registry Number53833-32-2
SMILES
CCCC1=NC(C)=C(C)O1
InChI Identifier
InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
InChI KeySDRFPOFMNGISHT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassOxazoles  
Direct Parent2,4,5-trisubstituted oxazoles  
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-oxazole
    • 

  • Heteroaromatic compound
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.51ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)1.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.18 m³·mol⁻¹ChemAxon
Polarizability16.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037869  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017022  
KNApSAcK IDNot Available
Chemspider ID94452  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound104620  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available