Np mrd loader

Showing NP-Card for 4-Methyl-2-propyloxazole (NP0335626)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 02:29:03 UTC
Updated at2024-09-11 02:29:04 UTC
NP-MRD IDNP0335626
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methyl-2-propyloxazole
Description4-Methyl-2-propyloxazole belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-Methyl-2-propyloxazole is a moderately basic compound (based on its pKa). Outside of the human body, 4-Methyl-2-propyloxazole has been detected, but not quantified in, crustaceans. This could make 4-methyl-2-propyloxazole a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335626 (4-Methyl-2-propyloxazole)


  Mrv0541 05061310022D          

  9  9  0  0  0  0            999 V2000
   -0.4790   -2.2438    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
    0.0059   -1.5764    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for NP0335626 (4-Methyl-2-propyloxazole)

Download
3D SDF for NP0335626 (4-Methyl-2-propyloxazole)

  Mrv0541 05061310022D          

  9  9  0  0  0  0            999 V2000
   -0.4790   -2.2438    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
    0.0059   -1.5764    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=NC(C)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO/c1-3-4-7-8-6(2)5-9-7/h5H,3-4H2,1-2H3

> <INCHI_KEY>
BUOGNIOVIYHMFO-UHFFFAOYSA-N

> <FORMULA>
C7H11NO

> <MOLECULAR_WEIGHT>
125.1683

> <EXACT_MASS>
125.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.60889083264524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-propyl-1,3-oxazole

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.3146766123333327

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1575042938896893

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
35.027499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-propyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335626 (4-Methyl-2-propyloxazole)
Download
PDB for NP0335626 (4-Methyl-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      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    9                                                       
CONECT    6    2    5    8                                                  
CONECT    7    4    8    9                                                  
CONECT    8    6    7                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

Download
3D PDB for NP0335626 (4-Methyl-2-propyloxazole)
Download
SMILES for NP0335626 (4-Methyl-2-propyloxazole)
CCCC1=NC(C)=CO1
Download
INCHI for NP0335626 (4-Methyl-2-propyloxazole)
InChI=1S/C7H11NO/c1-3-4-7-8-6(2)5-9-7/h5H,3-4H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H11NO
Average Mass125.1683 Da
Monoisotopic Mass125.08406 Da
IUPAC Name4-methyl-2-propyl-1,3-oxazole
Traditional Name4-methyl-2-propyl-1,3-oxazole
CAS Registry NumberNot Available
SMILES
CCCC1=NC(C)=CO1
InChI Identifier
InChI=1S/C7H11NO/c1-3-4-7-8-6(2)5-9-7/h5H,3-4H2,1-2H3
InChI KeyBUOGNIOVIYHMFO-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-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-disubstituted oxazoles  
Alternative Parents
Substituents
  • 2,4-disubstituted 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
logP2.22ALOGPS
logP1.31ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)1.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.03 m³·mol⁻¹ChemAxon
Polarizability14.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037854  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017007  
KNApSAcK IDNot Available
Chemspider ID460516  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528409  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available