NP-MRD: Showing NP-Card for 4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate (NP0333876)

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Record Information

Version

2.0

Created at

2024-09-09 21:04:07 UTC

Updated at

2024-09-09 21:04:07 UTC

NP-MRD ID

NP0333876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate

Description

It is used as a food additive.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323362D          

 14 14  0  0  0  0            999 V2000
   -2.6776    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    1.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OC1=C(C)OC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3

> <INCHI_KEY>
JOLGAERKCZYHLF-UHFFFAOYNA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.828369007481655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethyl-3-oxo-2H-furan-4-yl butanoate

> <JCHEM_LOGP>
1.2646935020000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.309996469151315

> <JCHEM_PKA_STRONGEST_BASIC>
-4.93037261207638

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
51.672100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-4-oxo-5H-furan-3-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -4.998   4.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.639   6.009   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.687   8.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.664   5.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.331   4.882   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.108   6.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.831   7.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.997   5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.077   5.026   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.670   5.652   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.997   7.192   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.397   3.519   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.338   7.504   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.337   4.882   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    9   13                                                  
CONECT    7    3   10   13                                                  
CONECT    8    5   11   14                                                  
CONECT    9    6   10   12                                                  
CONECT   10    7    9   14                                                  
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    6    7                                                       
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyric acid	Generator

Chemical Formula

C₁₀H₁₄O₄

Average Mass

198.2180 Da

Monoisotopic Mass

198.08921 Da

IUPAC Name

2,5-dimethyl-3-oxo-2H-furan-4-yl butanoate

Traditional Name

2,5-dimethyl-4-oxo-5H-furan-3-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1=C(C)OC(C)C1=O

InChI Identifier

InChI=1/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3

InChI Key

JOLGAERKCZYHLF-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
3-furanone
Dihydrofuran
Enol ester
Vinylogous ester
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.26	ChemAxon
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.67 m³·mol⁻¹	ChemAxon
Polarizability	20.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate (NP0333876)

MOL for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)

3D MOL for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)

3D SDF for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)

3D-SDF for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)

PDB for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)

3D PDB for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)

SMILES for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)

INCHI for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)

Structure for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)

3D Structure for NP0333876 (4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate)