<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:06:04 UTC</creation_date>
  <update_date>2025-11-18 22:54:53 UTC</update_date>
  <accession>FDB004058</accession>
  <name>1,11-Tridecadiene</name>
  <description>1,11-tridecadiene is a member of the class of compounds known as alkadienes. Alkadienes are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. 1,11-tridecadiene can be found in burdock, which makes 1,11-tridecadiene a potential biomarker for the consumption of this food product. </description>
  <synonyms>
    <synonym>(11E)-1,11-Tridecadiene</synonym>
    <synonym>tridecadiene-2,12</synonym>
  </synonyms>
  <chemical_formula>C13H24</chemical_formula>
  <average_molecular_weight>180.3297</average_molecular_weight>
  <monisotopic_moleculate_weight>180.187800768</monisotopic_moleculate_weight>
  <iupac_name>(11E)-trideca-1,11-diene</iupac_name>
  <traditional_iupac>(11E)-trideca-1,11-diene</traditional_iupac>
  <cas_registry_number/>
  <smiles>C\C=C\CCCCCCCCC=C</smiles>
  <inchi>InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1,5,7-13H2,2H3/b6-4+</inchi>
  <inchikey>NJHSLELGHIYEBI-GQCTYLIASA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.</description>
    <direct_parent>Alkadienes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Unsaturated hydrocarbons</class>
    <sub_class>Olefins</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkadiene</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.53</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.68e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>5.58</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(11E)-trideca-1,11-diene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>180.3297</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>180.187800768</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>C\C=C\CCCCCCCCC=C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C13H24</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1,5,7-13H2,2H3/b6-4+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>NJHSLELGHIYEBI-GQCTYLIASA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>62.78</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>25.29</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>90030</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>90031</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>90032</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>153090</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>153091</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>153092</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599846</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599847</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599848</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599849</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599850</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599851</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Burdock</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Arctium lappa</name_scientific>
      <ncbi_taxonomy_id>4217</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
