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Showing NP-Card for Isobutyl 2-furanpropionate (NP0336839)

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Record Information
Version2.0
Created at2024-09-11 08:04:12 UTC
Updated at2024-09-11 08:04:12 UTC
NP-MRD IDNP0336839
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsobutyl 2-furanpropionate
DescriptionIsobutyl 2-furanpropionate, also known as fema 2198, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isobutyl 2-furanpropionate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Isobutyl 2-furanpropionate is a sweet, floral, and fruity tasting compound. Outside of the human body,. Isobutyl 2-furanpropionate is a flavouring ingredient with a sweet dry, brandy flavour at low levels.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336839 (Isobutyl 2-furanpropionate)


  Mrv0541 05061309592D          

 14 14  0  0  0  0            999 V2000
    6.0794    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
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3D MOL for NP0336839 (Isobutyl 2-furanpropionate)

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3D SDF for NP0336839 (Isobutyl 2-furanpropionate)

  Mrv0541 05061309592D          

 14 14  0  0  0  0            999 V2000
    6.0794    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336839

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)COC(=O)CCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3

> <INCHI_KEY>
SVDPTFHRRNUNRS-UHFFFAOYSA-N

> <FORMULA>
C11H16O3

> <MOLECULAR_WEIGHT>
196.2429

> <EXACT_MASS>
196.109944378

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.042841399199098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl 3-(furan-2-yl)propanoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.350099186333333

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2007532659608677

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
53.024800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl 3-(furan-2-yl)propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336839 (Isobutyl 2-furanpropionate)
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PDB for NP0336839 (Isobutyl 2-furanpropionate)
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      11.348   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.014   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.425   2.622   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.606   1.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.346   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.345   3.955   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.681   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.014   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.012   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.013   1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.013  -0.206   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.852   3.635   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.347   2.104   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    3   13                                                       
CONECT    8    9   14                                                       
CONECT    9    1    2    8                                                  
CONECT   10    4    5   13                                                  
CONECT   11    6   12   14                                                  
CONECT   12   11                                                            
CONECT   13    7   10                                                       
CONECT   14    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0336839 (Isobutyl 2-furanpropionate)
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SMILES for NP0336839 (Isobutyl 2-furanpropionate)
CC(C)COC(=O)CCC1=CC=CO1
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INCHI for NP0336839 (Isobutyl 2-furanpropionate)
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
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Synonyms
ValueSource
Isobutyl 2-furanpropionic acidGenerator
FEMA 2198HMDB
Chemical FormulaC11H16O3
Average Mass196.2429 Da
Monoisotopic Mass196.10994 Da
IUPAC Name2-methylpropyl 3-(furan-2-yl)propanoate
Traditional Name2-methylpropyl 3-(furan-2-yl)propanoate
CAS Registry NumberNot Available
SMILES
CC(C)COC(=O)CCC1=CC=CO1
InChI Identifier
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
InChI KeySVDPTFHRRNUNRS-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.87ALOGPS
logP2.35ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.02 m³·mol⁻¹ChemAxon
Polarizability22.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037734  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016864  
KNApSAcK IDNot Available
Chemspider ID7447  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7733  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References