Np mrd loader

Showing NP-Card for (3e,5e)-3,7-dimethylocta-1,3,5-triene (NP0327240)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-12 09:37:49 UTC
Updated at2022-09-12 09:37:49 UTC
NP-MRD IDNP0327240
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3e,5e)-3,7-dimethylocta-1,3,5-triene
Description(3E,5E)-3,7-dimethylocta-1,3,5-triene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. (3e,5e)-3,7-dimethylocta-1,3,5-triene is found in Achillea grandifolia, Aframomum melegueta, Tagetes erecta, Amorphophallus margaritifer, Athamanta macedonica, Azadirachta indica, Chrysanthemum indicum, Cinnamomum camphora, Citrus junos, Citrus limon, Citrus wilsonii, Cymbopogon citratus, Daphne odora, Lavandula angustifolia, Matricaria chamomilla, Melissa officinalis, Montanoa tomentosa, Nepeta nepetella, Parthenium argentatum, Perilla frutescens, Pinus pinea and Thymus vulgaris. Based on a literature review very few articles have been published on (3E,5E)-3,7-dimethylocta-1,3,5-triene.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0327240 ((3e,5e)-3,7-dimethylocta-1,3,5-triene)


  Mrv1652309122211372D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0327240 ((3e,5e)-3,7-dimethylocta-1,3,5-triene)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    4.5857   -0.0767    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.6716    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.0182    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -1.4335    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    0.7122    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    0.2046    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    1.0463    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    0.5567    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.8373   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -0.9338    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -1.1305    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    0.3092    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    1.7225   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -1.6155    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -1.7946    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -1.9977   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.7903    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -0.8140    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    2.0932    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    1.0535    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    1.2308   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.0853   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    1.5446   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.1826    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7589   -1.2132    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -1.5139   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  2  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
  8 20  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
  7 19  1  0
  6 18  1  0
  5 17  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  2 13  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0327240 ((3e,5e)-3,7-dimethylocta-1,3,5-triene)


  Mrv1652309122211372D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)\C=C\C=C(/C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-9H,1H2,2-4H3/b7-6+,10-8+

> <INCHI_KEY>
PMRMCTRIVCIICU-LQPGMRSMSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.993563164236484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E)-3,7-dimethylocta-1,3,5-triene

> <JCHEM_LOGP>
3.522824291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.7181

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E)-3,7-dimethylocta-1,3,5-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0327240 ((3e,5e)-3,7-dimethylocta-1,3,5-triene)

Download
PDB for NP0327240 ((3e,5e)-3,7-dimethylocta-1,3,5-triene)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0327240 ((3e,5e)-3,7-dimethylocta-1,3,5-triene)
Download
SMILES for NP0327240 ((3e,5e)-3,7-dimethylocta-1,3,5-triene)
CC(C)\C=C\C=C(/C)C=C
Download
INCHI for NP0327240 ((3e,5e)-3,7-dimethylocta-1,3,5-triene)
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-9H,1H2,2-4H3/b7-6+,10-8+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H16
Average Mass136.2380 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(3E,5E)-3,7-dimethylocta-1,3,5-triene
Traditional Name(3E,5E)-3,7-dimethylocta-1,3,5-triene
CAS Registry NumberNot Available
SMILES
CC(C)\C=C\C=C(/C)C=C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-9H,1H2,2-4H3/b7-6+,10-8+
InChI KeyPMRMCTRIVCIICU-LQPGMRSMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Achillea grandifoliaLOTUS Database
Aframomum meleguetaLOTUS Database
African marigoldLOTUS Database
Amorphophallus margaritiferLOTUS Database
Athamanta macedonicaLOTUS Database
Azadirachta indicaLOTUS Database
Chrysanthemum indicumLOTUS Database
Cinnamomum camphoraLOTUS Database
Citrus junosLOTUS Database
Citrus limonLOTUS Database
Citrus wilsoniiLOTUS Database
Cymbopogon citratusLOTUS Database
Daphne odoraLOTUS Database
Lavandula angustifoliaLOTUS Database
Matricaria chamomillaLOTUS Database
Melissa officinalisLOTUS Database
Montanoa tomentosaLOTUS Database
Nepeta nepetellaLOTUS Database
Parthenium argentatumLOTUS Database
Perilla frutescensLOTUS Database
Pinus pineaLOTUS Database
Thymus vulgarisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Alkatriene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Acyclic olefin
    • 

  • 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
logP3.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.72 m³·mol⁻¹ChemAxon
Polarizability17.99 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 ID4939046  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6434062  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]