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Showing NP-Card for Propyl 2-furanacrylate (NP0336930)

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Record Information
Version2.0
Created at2024-09-11 08:28:45 UTC
Updated at2024-09-11 08:28:45 UTC
NP-MRD IDNP0336930
Secondary Accession NumbersNone
Natural Product Identification
Common NamePropyl 2-furanacrylate
DescriptionPropyl 2-furanacrylate, also known as fema 2945, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propyl 2-furanacrylate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Propyl 2-furanacrylate is a sweet, bitter, and caramel tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336930 (Propyl 2-furanacrylate)


  Mrv0541 05061309592D          

 13 13  0  0  0  0            999 V2000
    0.6656    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.6829    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  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for NP0336930 (Propyl 2-furanacrylate)

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3D SDF for NP0336930 (Propyl 2-furanacrylate)

  Mrv0541 05061309592D          

 13 13  0  0  0  0            999 V2000
    0.6656    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.6829    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  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCOC(=O)\C=C/C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-

> <INCHI_KEY>
RRFBKGHLBNBFGL-WAYWQWQTSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.41639437259078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl (2Z)-3-(furan-2-yl)prop-2-enoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.4548906429999997

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.089759060927946

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
49.49250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl (2Z)-3-(furan-2-yl)prop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336930 (Propyl 2-furanacrylate)
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PDB for NP0336930 (Propyl 2-furanacrylate)
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       1.242   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.576   6.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.014   2.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.490   3.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.244   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.911   6.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.910   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.474   2.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.244   4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.577   6.105   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.577   4.565   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.999   3.660   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.243   6.875   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    2   13                                                       
CONECT    8    3   12                                                       
CONECT    9    4    5   12                                                  
CONECT   10    6   11   13                                                  
CONECT   11   10                                                            
CONECT   12    8    9                                                       
CONECT   13    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0336930 (Propyl 2-furanacrylate)
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SMILES for NP0336930 (Propyl 2-furanacrylate)
CCCOC(=O)\C=C/C1=CC=CO1
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INCHI for NP0336930 (Propyl 2-furanacrylate)
InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-
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View in JSmol
Synonyms
ValueSource
Propyl 2-furanacrylic acidGenerator
2-Furanacrylic acid, propyl esterHMDB
2-Propenoic acid, 3-(2-furanyl)-, propyl esterHMDB
FEMA 2945HMDB
Propyl 3-(2-furanyl)-2-propenoateHMDB
Propyl 3-(2-furyl)-2-propenoateHMDB
Propyl 3-(2-furyl)acrylateHMDB
Propyl beta-2-furylacrylateHMDB
Propyl beta-furylacrylateHMDB
Chemical FormulaC10H12O3
Average Mass180.2005 Da
Monoisotopic Mass180.07864 Da
IUPAC Namepropyl (2Z)-3-(furan-2-yl)prop-2-enoate
Traditional Namepropyl (2Z)-3-(furan-2-yl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
CCCOC(=O)\C=C/C1=CC=CO1
InChI Identifier
InChI=1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-
InChI KeyRRFBKGHLBNBFGL-WAYWQWQTSA-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
    • 

  • Furan
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP2.75ALOGPS
logP2.45ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.49 m³·mol⁻¹ChemAxon
Polarizability19.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037733  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016863  
KNApSAcK IDNot Available
Chemspider ID4940517  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435825  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References