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Showing NP-Card for Ethyl 2E,4Z-hexadecadienoate (NP0335404)

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Record Information
Version2.0
Created at2024-09-11 01:27:13 UTC
Updated at2024-09-11 01:27:14 UTC
NP-MRD IDNP0335404
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 2E,4Z-hexadecadienoate
DescriptionEthyl 2E,4Z-hexadecadienoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2E,4Z-hexadecadienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335404 (Ethyl 2E,4Z-hexadecadienoate)


  Mrv0541 05061305412D          

 20 19  0  0  0  0            999 V2000
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20  4  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
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3D MOL for NP0335404 (Ethyl 2E,4Z-hexadecadienoate)

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3D SDF for NP0335404 (Ethyl 2E,4Z-hexadecadienoate)

  Mrv0541 05061305412D          

 20 19  0  0  0  0            999 V2000
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20  4  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335404

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h14-17H,3-13H2,1-2H3/b15-14-,17-16+

> <INCHI_KEY>
QUHRGXQJTPAPQQ-PEMGLXIVSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.8778304075999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4Z)-hexadeca-2,4-dienoate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.628519954666666

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805476530817056

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
88.81119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4Z)-hexadeca-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335404 (Ethyl 2E,4Z-hexadecadienoate)
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PDB for NP0335404 (Ethyl 2E,4Z-hexadecadienoate)
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       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.911   1.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.577   0.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.577  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.577  -3.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.911  -3.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.911  -1.485   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.244  -0.715   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.577  -0.715   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   20                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20    4   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0335404 (Ethyl 2E,4Z-hexadecadienoate)
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SMILES for NP0335404 (Ethyl 2E,4Z-hexadecadienoate)
CCCCCCCCCCC\C=C/C=C/C(=O)OCC
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INCHI for NP0335404 (Ethyl 2E,4Z-hexadecadienoate)
InChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h14-17H,3-13H2,1-2H3/b15-14-,17-16+
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Synonyms
ValueSource
Ethyl 2E,4Z-hexadecadienoic acidGenerator
Ethyl (2E,4Z)-hexadeca-2,4-dienoic acidGenerator
Chemical FormulaC18H32O2
Average Mass280.4455 Da
Monoisotopic Mass280.24023 Da
IUPAC Nameethyl (2E,4Z)-hexadeca-2,4-dienoate
Traditional Nameethyl (2E,4Z)-hexadeca-2,4-dienoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC\C=C/C=C/C(=O)OCC
InChI Identifier
InChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h14-17H,3-13H2,1-2H3/b15-14-,17-16+
InChI KeyQUHRGXQJTPAPQQ-PEMGLXIVSA-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
logP7.02ALOGPS
logP6.63ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity88.81 m³·mol⁻¹ChemAxon
Polarizability35.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031051  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003047  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88834028  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References