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Showing NP-Card for Allyl crotonate (NP0084558)

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Record Information
Version2.0
Created at2022-04-29 05:15:47 UTC
Updated at2022-04-29 05:15:47 UTC
NP-MRD IDNP0084558
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllyl crotonate
DescriptionAllyl crotonate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Allyl crotonate is found in Corylus avellana . Allyl crotonate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084558 (Allyl crotonate)


  Mrv1572004241623592D          

 11 10  0  0  0  0            999 V2000
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
Download

3D MOL for NP0084558 (Allyl crotonate)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.6337   -0.4059    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    0.3002    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    1.1687   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    0.8068   -0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -0.4280   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.2777   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -0.7620   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    0.0918    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -0.2330    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359   -0.4111   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -1.0563    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.2492    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    2.2072    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    1.2505   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.7456   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    1.0707    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -1.0960   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.4364    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    0.7069   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  8  7  2  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  8 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
  7 15  1  0
  3 13  1  0
  3 14  1  0
  2 12  1  0
  1 10  1  0
  1 11  1  0
M  END
Download

3D SDF for NP0084558 (Allyl crotonate)


  Mrv1572004241623592D          

 11 10  0  0  0  0            999 V2000
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C(\[H])C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+

> <INCHI_KEY>
WNJBUWVXSNLWEQ-HWKANZROSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.155

> <EXACT_MASS>
126.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.786341622266741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl (2E)-but-2-enoate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.0300595

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.799551433638428

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
36.8967

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl (2E)-but-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0084558 (Allyl crotonate)

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PDB for NP0084558 (Allyl crotonate)
HEADER    PROTEIN                                 24-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-16         0                                  
HETATM    1  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       4.565  -2.874   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       3.231   0.976   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5   10                                                  
CONECT    4    2    6                                                       
CONECT    5    3    7   11                                                  
CONECT    6    4    9                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    6    7                                                       
CONECT   10    3                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0084558 (Allyl crotonate)
Download
SMILES for NP0084558 (Allyl crotonate)
[H]\C(C)=C(\[H])C(=O)OCC=C
Download
INCHI for NP0084558 (Allyl crotonate)
InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+
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View in JSmol
Synonyms
ValueSource
Allyl crotonic acidGenerator
Chemical FormulaC7H10O2
Average Mass126.1550 Da
Monoisotopic Mass126.06808 Da
IUPAC Nameprop-2-en-1-yl (2E)-but-2-enoate
Traditional Nameprop-2-en-1-yl (2E)-but-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])C(=O)OCC=C
InChI Identifier
InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+
InChI KeyWNJBUWVXSNLWEQ-HWKANZROSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Corylus avellanaPlant
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
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.96ALOGPS
logP2.03ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity36.9 m³·mol⁻¹ChemAxon
Polarizability13.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5354763  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available