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Showing NP-Card for 4-Ethyl-2-hexyl-5-methyloxazole (NP0337668)

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Record Information
Version2.0
Created at2024-09-11 11:51:13 UTC
Updated at2024-09-11 11:51:14 UTC
NP-MRD IDNP0337668
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Ethyl-2-hexyl-5-methyloxazole
Description4-Ethyl-2-hexyl-5-methyloxazole 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-Ethyl-2-hexyl-5-methyloxazole is a moderately basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337668 (4-Ethyl-2-hexyl-5-methyloxazole)


  Mrv0541 05061310042D          

 14 14  0  0  0  0            999 V2000
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0337668 (4-Ethyl-2-hexyl-5-methyloxazole)

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3D SDF for NP0337668 (4-Ethyl-2-hexyl-5-methyloxazole)

  Mrv0541 05061310042D          

 14 14  0  0  0  0            999 V2000
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1=NC(CC)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO/c1-4-6-7-8-9-12-13-11(5-2)10(3)14-12/h4-9H2,1-3H3

> <INCHI_KEY>
NIFNHMMYQSGDQZ-UHFFFAOYSA-N

> <FORMULA>
C12H21NO

> <MOLECULAR_WEIGHT>
195.3012

> <EXACT_MASS>
195.162314299

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.964154543916756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-2-hexyl-5-methyl-1,3-oxazole

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.548479777333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.736628755208337

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
58.607099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2-hexyl-5-methyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337668 (4-Ethyl-2-hexyl-5-methyloxazole)
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PDB for NP0337668 (4-Ethyl-2-hexyl-5-methyloxazole)
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      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.095   8.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.793   4.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.907   8.555   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       7.661   6.397   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   10                                                            
CONECT    4    1    6                                                       
CONECT    5    2   11                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10    3   11   14                                                  
CONECT   11    5   10   13                                                  
CONECT   12    9   13   14                                                  
CONECT   13   11   12                                                       
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0337668 (4-Ethyl-2-hexyl-5-methyloxazole)
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SMILES for NP0337668 (4-Ethyl-2-hexyl-5-methyloxazole)
CCCCCCC1=NC(CC)=C(C)O1
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INCHI for NP0337668 (4-Ethyl-2-hexyl-5-methyloxazole)
InChI=1S/C12H21NO/c1-4-6-7-8-9-12-13-11(5-2)10(3)14-12/h4-9H2,1-3H3
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SynonymsNot Available
Chemical FormulaC12H21NO
Average Mass195.3012 Da
Monoisotopic Mass195.16231 Da
IUPAC Name4-ethyl-2-hexyl-5-methyl-1,3-oxazole
Traditional Name4-ethyl-2-hexyl-5-methyl-1,3-oxazole
CAS Registry NumberNot Available
SMILES
CCCCCCC1=NC(CC)=C(C)O1
InChI Identifier
InChI=1S/C12H21NO/c1-4-6-7-8-9-12-13-11(5-2)10(3)14-12/h4-9H2,1-3H3
InChI KeyNIFNHMMYQSGDQZ-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 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
logP4.76ALOGPS
logP3.55ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)1.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.61 m³·mol⁻¹ChemAxon
Polarizability24.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037901  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017057  
KNApSAcK IDNot Available
Chemspider ID30777217  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86025817  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available