Showing NP-Card for Isoamyl 2-furanpropionate (NP0336955)

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Record Information
Version2.0
Created at2024-09-11 08:35:17 UTC
Updated at2024-09-11 08:35:17 UTC
NP-MRD IDNP0336955
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoamyl 2-furanpropionate
DescriptionIsoamyl 2-furonpropionate, also known as fema 2071, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isoamyl 2-furonpropionate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Isoamyl 2-furonpropionate is a sweet, apple, and caramel tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336955 (Isoamyl 2-furanpropionate)

  Mrv0541 05061309592D          

 15 15  0  0  0  0            999 V2000
    7.0958    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    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
  8  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
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3D MOL for NP0336955 (Isoamyl 2-furanpropionate)

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3D SDF for NP0336955 (Isoamyl 2-furanpropionate)
  Mrv0541 05061309592D          

 15 15  0  0  0  0            999 V2000
    7.0958    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    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
  8  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336955

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3

> <INCHI_KEY>
ZVMWAVZRUZDYMV-UHFFFAOYSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.15853998188505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.7167141213333332

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2007531861914527

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
57.70280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336955 (Isoamyl 2-furanpropionate)
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PDB for NP0336955 (Isoamyl 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      13.245   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.912  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.139   2.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.169   0.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.243   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.578   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.909   3.392   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.244   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.576   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.577  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.415   3.072   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.911   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    8                                                       
CONECT    4    3   11                                                       
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7    9   10                                                       
CONECT    8    3   14                                                       
CONECT    9    7   15                                                       
CONECT   10    1    2    7                                                  
CONECT   11    4    5   14                                                  
CONECT   12    6   13   15                                                  
CONECT   13   12                                                            
CONECT   14    8   11                                                       
CONECT   15    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0336955 (Isoamyl 2-furanpropionate)
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SMILES for NP0336955 (Isoamyl 2-furanpropionate)
CC(C)CCOC(=O)CCC1=CC=CO1
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INCHI for NP0336955 (Isoamyl 2-furanpropionate)
InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3
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Synonyms
ValueSource
Isoamyl 2-furonpropionic acidGenerator
FEMA 2071HMDB
Iso-amyl furylpropionateHMDB
Isopentyl 3-(2-furyl)propanoateHMDB
Isoamyl 2-furanpropionic acidGenerator
Chemical FormulaC12H18O3
Average Mass210.2695 Da
Monoisotopic Mass210.12559 Da
IUPAC Name3-methylbutyl 3-(furan-2-yl)propanoate
Traditional Name3-methylbutyl 3-(furan-2-yl)propanoate
CAS Registry NumberNot Available
SMILES
CC(C)CCOC(=O)CCC1=CC=CO1
InChI Identifier
InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3
InChI KeyZVMWAVZRUZDYMV-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
logP3.25ALOGPS
logP2.72ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity57.7 m³·mol⁻¹ChemAxon
Polarizability24.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037735  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016865  
KNApSAcK IDNot Available
Chemspider ID468952  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound538506  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References