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Showing NP-Card for 2-Propenyl 2,4-hexadienoate (NP0337255)

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Record Information
Version2.0
Created at2024-09-11 10:02:35 UTC
Updated at2024-09-11 10:02:35 UTC
NP-MRD IDNP0337255
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Propenyl 2,4-hexadienoate
Description2-Propenyl 2,4-hexadienoate, also known as allyl (2E,4E)-2,4-hexadienoate or allyl sorbate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Propenyl 2,4-hexadienoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Propenyl 2,4-hexadienoate is a fruity and pineapple tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337255 (2-Propenyl 2,4-hexadienoate)


  Mrv0541 05061308572D          

 11 10  0  0  0  0            999 V2000
    4.5888   -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
    3.8743   -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
    3.1599   -0.3020    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
    1.7309   -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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for NP0337255 (2-Propenyl 2,4-hexadienoate)

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3D SDF for NP0337255 (2-Propenyl 2,4-hexadienoate)

  Mrv0541 05061308572D          

 11 10  0  0  0  0            999 V2000
    4.5888   -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
    3.8743   -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
    3.1599   -0.3020    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
    1.7309   -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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C=C\C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+

> <INCHI_KEY>
CVNZYQJBZIJLCL-TWTPFVCWSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.033417553265302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.557275173333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.815215776057653

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.215300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337255 (2-Propenyl 2,4-hexadienoate)
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PDB for NP0337255 (2-Propenyl 2,4-hexadienoate)
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       8.566  -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       7.232  -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       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   11                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0337255 (2-Propenyl 2,4-hexadienoate)
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SMILES for NP0337255 (2-Propenyl 2,4-hexadienoate)
C\C=C\C=C\C(=O)OCC=C
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INCHI for NP0337255 (2-Propenyl 2,4-hexadienoate)
InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
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Synonyms
ValueSource
2-Propenyl 2,4-hexadienoic acidGenerator
(e,e)-2-Propenyl 2,4-hexadienoateHMDB
2,4-Hexadienoic acid, 2-propenyl esterHMDB
2-Propen-1-yl ester(2E,4E)-2,4-hexadienoic acidHMDB
2-Propenyl ester(2E,4E)-2,4-hexadienoic acidHMDB
2-Propenyl ester(e,e)-2,4-hexadienoic acidHMDB
Allyl (2E,4E)-2,4-hexadienoateHMDB
Allyl 2,4-hexadienoateHMDB
Allyl hexa-2,4-dienoateHMDB
Allyl hexadienoateHMDB
Allyl sorbateHMDB
Sorbic acid, allyl esterHMDB
trans,trans-2-Propenyl 2,4-hexadienoateHMDB
Chemical FormulaC9H12O2
Average Mass152.1904 Da
Monoisotopic Mass152.08373 Da
IUPAC Nameprop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate
Traditional Nameprop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate
CAS Registry NumberNot Available
SMILES
C\C=C\C=C\C(=O)OCC=C
InChI Identifier
InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
InChI KeyCVNZYQJBZIJLCL-TWTPFVCWSA-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
    • 

  • 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
logP2.55ALOGPS
logP2.56ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.22 m³·mol⁻¹ChemAxon
Polarizability17.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036227  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015085  
KNApSAcK IDNot Available
Chemspider ID4940525  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435833  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References