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Showing NP-Card for 4-Acetyl-2,5-dimethyl-3(2H)-furanone (NP0333868)

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Record Information
Version2.0
Created at2024-09-09 21:01:47 UTC
Updated at2024-09-09 21:01:47 UTC
NP-MRD IDNP0333868
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Acetyl-2,5-dimethyl-3(2H)-furanone
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333868 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)


  Mrv2104 05242323342D          

 11 11  0  0  0  0            999 V2000
    2.1913    1.6913    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
   -0.3297   -0.8227    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    1.1143    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for NP0333868 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

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3D SDF for NP0333868 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

  Mrv2104 05242323342D          

 11 11  0  0  0  0            999 V2000
    2.1913    1.6913    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
   -0.3297   -0.8227    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    1.1143    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(C)=C(C(C)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3

> <INCHI_KEY>
PAQLUNHARDKSPD-UHFFFAOYNA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.165

> <EXACT_MASS>
154.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.637842304085655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-acetyl-2,5-dimethyl-2H-furan-3-one

> <JCHEM_LOGP>
0.6442889863333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.054352760529245

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.984952814707733

> <JCHEM_PKA_STRONGEST_BASIC>
-4.880670295047236

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
40.950700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-acetyl-2,5-dimethyl-2H-furan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333868 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)
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PDB for NP0333868 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       4.091   3.157   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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.915   0.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7    9                                                  
CONECT    5    2    7   11                                                  
CONECT    6    3    8   11                                                  
CONECT    7    4    5    8                                                  
CONECT    8    6    7   10                                                  
CONECT    9    4                                                            
CONECT   10    8                                                            
CONECT   11    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0333868 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)
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SMILES for NP0333868 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)
CC1OC(C)=C(C(C)=O)C1=O
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INCHI for NP0333868 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)
InChI=1/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3
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SynonymsNot Available
Chemical FormulaC8H10O3
Average Mass154.1650 Da
Monoisotopic Mass154.06299 Da
IUPAC Name4-acetyl-2,5-dimethyl-2H-furan-3-one
Traditional Name4-acetyl-2,5-dimethyl-2H-furan-3-one
CAS Registry NumberNot Available
SMILES
CC1OC(C)=C(C(C)=O)C1=O
InChI Identifier
InChI=1/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3
InChI KeyPAQLUNHARDKSPD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.64ChemAxon
pKa (Strongest Acidic)7.98ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.95 m³·mol⁻¹ChemAxon
Polarizability15.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available