Np mrd loader

Showing NP-Card for Ethyl 2-furanpropionate (NP0336552)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:49:46 UTC
Updated at2024-09-11 06:49:47 UTC
NP-MRD IDNP0336552
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 2-furanpropionate
DescriptionEthyl 2-furanpropionate, also known as ethyl 3(2-furyl)propanoATE or ethyl furfhydracrylate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2-furanpropionate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 2-furanpropionate is a sweet, balsam, and fruity tasting compound. Outside of the human body, Ethyl 2-furanpropionate has been detected, but not quantified in, alcoholic beverages. This could make ethyl 2-furanpropionate a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336552 (Ethyl 2-furanpropionate)


  Mrv0541 05061306482D          

 12 12  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
Download

3D MOL for NP0336552 (Ethyl 2-furanpropionate)

Download
3D SDF for NP0336552 (Ethyl 2-furanpropionate)

  Mrv0541 05061306482D          

 12 12  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336552

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3

> <INCHI_KEY>
OWIWZQQFSTZZIG-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.1898

> <EXACT_MASS>
168.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.10186863276631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.462603965

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2007530950993615

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
44.0292

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336552 (Ethyl 2-furanpropionate)
Download
PDB for NP0336552 (Ethyl 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       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.531   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.197   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.863   2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    3   12                                                       
CONECT    8    4    5   12                                                  
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    2    9                                                       
CONECT   12    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0336552 (Ethyl 2-furanpropionate)
Download
SMILES for NP0336552 (Ethyl 2-furanpropionate)
CCOC(=O)CCC1=CC=CO1
Download
INCHI for NP0336552 (Ethyl 2-furanpropionate)
InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3
Download
View in JSmol
Synonyms
ValueSource
Ethyl 2-furanpropionic acidGenerator
2-Furanpropanoic acid, ethyl esterHMDB
2-Furanpropionic acid, ethyl esterHMDB
2-Furanpropionic acid, ethyl ester (8ci)HMDB
Ethyl 2-furanpropanoateHMDB
ETHYL 3(2-furyl)propanoATEHMDB
Ethyl 3-(2-furyl)propanoateHMDB
Ethyl 3-(2-furyl)propionateHMDB
Ethyl 3-(alpha-furyl)propionateHMDB
Ethyl alpha-furyl)propionateHMDB
Ethyl beta-furylpropionateHMDB
Ethyl furan-2-propionateHMDB
Ethyl furfhydracrylateHMDB
Ethyl furfurylacetateHMDB
Ethyl furfurylhydracrylateHMDB
FEMA 2435HMDB
Ethyl 3-(furan-2-yl)propanoic acidGenerator
Chemical FormulaC9H12O3
Average Mass168.1898 Da
Monoisotopic Mass168.07864 Da
IUPAC Nameethyl 3-(furan-2-yl)propanoate
Traditional Nameethyl 3-(furan-2-yl)propanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCC1=CC=CO1
InChI Identifier
InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3
InChI KeyOWIWZQQFSTZZIG-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
logP2.26ALOGPS
logP1.46ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.03 m³·mol⁻¹ChemAxon
Polarizability18.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032921  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010904  
KNApSAcK IDNot Available
Chemspider ID55373  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61450  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References