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Showing NP-Card for Ethyl 2-furanacrylate (NP0338658)

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Record Information
Version2.0
Created at2024-09-11 16:46:36 UTC
Updated at2024-09-11 16:46:37 UTC
NP-MRD IDNP0338658
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 2-furanacrylate
DescriptionEthyl 2-furanacrylate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2-furanacrylate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338658 (Ethyl 2-furanacrylate)


  Mrv1652307201900092D          

 14 14  0  0  0  0            999 V2000
   -3.0046    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 H   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  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
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
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3D MOL for NP0338658 (Ethyl 2-furanacrylate)

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3D SDF for NP0338658 (Ethyl 2-furanacrylate)

  Mrv1652307201900092D          

 14 14  0  0  0  0            999 V2000
   -3.0046    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 H   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  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
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])C1=CC=CO1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3/b6-5-

> <INCHI_KEY>
MWZBTMXISMOMAE-WAYWQWQTSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.305526295686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9323682480000004

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8739657369433584

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
44.9685

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338658 (Ethyl 2-furanacrylate)
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PDB for NP0338658 (Ethyl 2-furanacrylate)
HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      -5.609   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.275   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.608   2.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.941   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       2.393   4.390   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      -0.274   5.930   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    6    8   13                                                  
CONECT    6    5    9   14                                                  
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                                                       
CONECT   13    5                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0338658 (Ethyl 2-furanacrylate)
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SMILES for NP0338658 (Ethyl 2-furanacrylate)
[H]\C(=C(/[H])C1=CC=CO1)C(=O)OCC
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INCHI for NP0338658 (Ethyl 2-furanacrylate)
InChI=1S/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3/b6-5-
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Synonyms
ValueSource
Ethyl 2-furanacrylic acidGenerator
Chemical FormulaC9H10O3
Average Mass166.1760 Da
Monoisotopic Mass166.06299 Da
IUPAC Nameethyl (2Z)-3-(furan-2-yl)prop-2-enoate
Traditional Nameethyl (2Z)-3-(furan-2-yl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(=C(/[H])C1=CC=CO1)C(=O)OCC
InChI Identifier
InChI=1S/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3/b6-5-
InChI KeyMWZBTMXISMOMAE-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
logP2.27ALOGPS
logP1.93ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.97 m³·mol⁻¹ChemAxon
Polarizability17.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041611  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021766  
KNApSAcK IDNot Available
Chemspider ID1267382  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1550909  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References