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Showing metabocard for 4,5-Dimethyl-2-heptyloxazole (HMDB0037902)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:09:17 UTC
Update Date2023-02-21 17:26:17 UTC
HMDB IDHMDB0037902
Secondary Accession Numbers
  • HMDB37902
Metabolite Identification
Common Name4,5-Dimethyl-2-heptyloxazole
Description4,5-Dimethyl-2-heptyloxazole 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. Based on a literature review a significant number of articles have been published on 4,5-Dimethyl-2-heptyloxazole.
Structure
Data?1677000377
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037902 (4,5-Dimethyl-2-heptyloxazole)


  Mrv0541 05061310042D          

 14 14  0  0  0  0            999 V2000
    1.7344    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    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  5  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  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for HMDB0037902 (4,5-Dimethyl-2-heptyloxazole)

HMDB0037902
     RDKit          3D
4,5-Dimethyl-2-heptyloxazole
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.6265    1.1617    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.3040   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -0.9500   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.4863   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.6648    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -1.1390    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.3285   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.1062   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    1.1945    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    1.1447    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    2.1309    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -0.0199    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -0.5688   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -0.6061   -0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.4858    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648    1.8902    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    1.7164    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    0.9247   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795    0.0447   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -1.4654    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -1.5901   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.0065   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.1690    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -2.2823   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -2.3262    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.9981    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.4844    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.9374   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    0.5600   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    1.5547    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819    2.6495    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    2.8955    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    0.2613   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -1.3701   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.9829    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
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3D SDF for HMDB0037902 (4,5-Dimethyl-2-heptyloxazole)


  Mrv0541 05061310042D          

 14 14  0  0  0  0            999 V2000
    1.7344    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    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  5  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  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037902

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1=NC(C)=C(C)O1

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

> <INCHI_KEY>
SXSHCHONEDOQKB-UHFFFAOYSA-N

> <FORMULA>
C12H21NO

> <MOLECULAR_WEIGHT>
195.3012

> <EXACT_MASS>
195.162314299

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.198281600426604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.2925125953333323

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8045320723340372

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
58.581199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037902 (4,5-Dimethyl-2-heptyloxazole)

HMDB0037902
     RDKit          3D
4,5-Dimethyl-2-heptyloxazole
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.6265    1.1617    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.3040   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -0.9500   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.4863   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.6648    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -1.1390    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.3285   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.1062   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    1.1945    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    1.1447    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    2.1309    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -0.0199    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -0.5688   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -0.6061   -0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.4858    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648    1.8902    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    1.7164    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    0.9247   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795    0.0447   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -1.4654    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -1.5901   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.0065   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.1690    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -2.2823   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -2.3262    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.9981    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.4844    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.9374   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    0.5600   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    1.5547    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819    2.6495    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    2.8955    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    0.2613   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -1.3701   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.9829    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
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PDB for HMDB0037902 (4,5-Dimethyl-2-heptyloxazole)

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       3.238   7.050   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.542   8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.867  11.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.571   7.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.905   7.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.239   7.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.572   7.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.906   7.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.240   7.050   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.011   8.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.241   9.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.573   7.820   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.980   7.194   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      12.734   9.352   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10    2   11   13                                                  
CONECT   11    3   10   14                                                  
CONECT   12    9   13   14                                                  
CONECT   13   10   12                                                       
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0037902 (4,5-Dimethyl-2-heptyloxazole)

COMPND    HMDB0037902
HETATM    1  C1  UNL     1      -4.627   1.162   0.436  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.632   0.304  -0.812  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.804  -0.950  -0.568  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.393  -0.486  -0.236  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.486  -1.665   0.025  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.113  -1.139   0.360  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.480  -0.328  -0.741  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.841   0.106  -0.255  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.191   1.194   0.415  1.00  0.00           N  
HETATM   10  C9  UNL     1       3.538   1.145   0.630  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.394   2.131   1.334  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.962  -0.020   0.056  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.331  -0.569  -0.004  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.908  -0.606  -0.460  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.751   0.486   1.306  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.465   1.890   0.350  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.686   1.716   0.457  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.193   0.925  -1.619  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.680   0.045  -1.059  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.195  -1.465   0.329  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.776  -1.590  -1.457  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.026   0.007  -1.170  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.370   0.169   0.648  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.430  -2.282  -0.911  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.887  -2.326   0.809  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.550  -1.998   0.629  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.171  -0.484   1.263  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.608  -0.937  -1.648  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.111   0.560  -1.013  1.00  0.00           H  
HETATM   30  H16 UNL     1       5.045   1.555   2.021  1.00  0.00           H  
HETATM   31  H17 UNL     1       5.082   2.650   0.625  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.779   2.895   1.860  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.997   0.261  -0.356  1.00  0.00           H  
HETATM   34  H20 UNL     1       5.423  -1.370  -0.749  1.00  0.00           H  
HETATM   35  H21 UNL     1       5.664  -0.983   0.968  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9    9   14
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   30   31   32
CONECT   12   13   14
CONECT   13   33   34   35
END
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SMILES for HMDB0037902 (4,5-Dimethyl-2-heptyloxazole)

CCCCCCCC1=NC(C)=C(C)O1
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INCHI for HMDB0037902 (4,5-Dimethyl-2-heptyloxazole)

InChI=1S/C12H21NO/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H21NO
Average Molecular Weight195.3012
Monoisotopic Molecular Weight195.162314299
IUPAC Name2-heptyl-4,5-dimethyl-1,3-oxazole
Traditional Name2-heptyl-4,5-dimethyl-1,3-oxazole
CAS Registry NumberNot Available
SMILES
CCCCCCCC1=NC(C)=C(C)O1
InChI Identifier
InChI=1S/C12H21NO/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3
InChI KeySXSHCHONEDOQKB-UHFFFAOYSA-N
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
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP4.73ALOGPS
logP3.29ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.58 m³·mol⁻¹ChemAxon
Polarizability25.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.02931661259
DarkChem[M-H]-148.09531661259
DeepCCS[M+H]+159.21930932474
DeepCCS[M-H]-155.32530932474
DeepCCS[M-2H]-192.83830932474
DeepCCS[M+Na]+168.45930932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.432859911
AllCCS[M+NH4]+151.932859911
AllCCS[M+Na]+153.032859911
AllCCS[M-H]-153.232859911
AllCCS[M+Na-2H]-154.332859911
AllCCS[M+HCOO]-155.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-Dimethyl-2-heptyloxazoleCCCCCCCC1=NC(C)=C(C)O11665.1Standard polar33892256
4,5-Dimethyl-2-heptyloxazoleCCCCCCCC1=NC(C)=C(C)O11354.0Standard non polar33892256
4,5-Dimethyl-2-heptyloxazoleCCCCCCCC1=NC(C)=C(C)O11417.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethyl-2-heptyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-076u-9600000000-fe2d4d8fd8ea684e343a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethyl-2-heptyloxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dimethyl-2-heptyloxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 10V, Positive-QTOFsplash10-0002-0900000000-8a11c6d92e4d62cb5aa62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 20V, Positive-QTOFsplash10-0002-7900000000-476ef85018c66bdce0322016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 40V, Positive-QTOFsplash10-0zfu-9000000000-0709bafbc08a0f33499a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 10V, Negative-QTOFsplash10-0006-3900000000-9cf2098fde5dadc3fd6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 20V, Negative-QTOFsplash10-0udl-1900000000-d6d0645a6ce1f805660a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 40V, Negative-QTOFsplash10-0006-9100000000-0d5c21ab41389a8f71c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 10V, Positive-QTOFsplash10-0002-2900000000-4f0d0db686eb6b2ecf6a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 20V, Positive-QTOFsplash10-0a4l-9200000000-e8f1c5bd6097602bcf5b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 40V, Positive-QTOFsplash10-052f-9100000000-22535ba78c4b1efa8e0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 10V, Negative-QTOFsplash10-0006-0900000000-7656e1a7f93372378cd42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 20V, Negative-QTOFsplash10-0006-1900000000-8332518ce40dee4114662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dimethyl-2-heptyloxazole 40V, Negative-QTOFsplash10-0gbd-9200000000-812fa397e5cbd2a3e7c32021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017058
KNApSAcK IDNot Available
Chemspider ID30777219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53310591
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .