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Showing NP-Card for ethyl (3e)-3,7-dimethylocta-3,6-dienoate (NP0218041)

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Record Information
Version2.0
Created at2022-09-05 18:34:40 UTC
Updated at2022-09-05 18:34:41 UTC
NP-MRD IDNP0218041
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethyl (3e)-3,7-dimethylocta-3,6-dienoate
DescriptionSCHEMBL11566300 belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. ethyl (3e)-3,7-dimethylocta-3,6-dienoate is found in Achillea ligustica. Based on a literature review very few articles have been published on SCHEMBL11566300.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0218041 (ethyl (3e)-3,7-dimethylocta-3,6-dienoate)


  Mrv1652309052220342D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for NP0218041 (ethyl (3e)-3,7-dimethylocta-3,6-dienoate)

     RDKit          3D

 34 33  0  0  0  0  0  0  0  0999 V2000
    5.3621   -0.9237   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -0.2633    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.4727    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.1180    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.0205    2.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    1.8951    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    1.0273   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    0.2046   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.9945   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    0.1574   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -0.7582    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.7691    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -1.6631    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    0.1634   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117   -0.9451    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   -1.9842   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.4438   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -1.0632    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886    0.4002    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    2.4779    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    2.6569   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.5359   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -0.8643   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.3325   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    1.5983    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    0.7782   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.3882   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -1.4449    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -2.0790    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305   -1.0217    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -2.4698    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545    0.0210    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.0055   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    1.2325   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END
Download

3D SDF for NP0218041 (ethyl (3e)-3,7-dimethylocta-3,6-dienoate)


  Mrv1652309052220342D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C\C(C)=C\CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7-8H,5-6,9H2,1-4H3/b11-8+

> <INCHI_KEY>
FNHXGYITEDATDS-DHZHZOJOSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.92824522328761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (3E)-3,7-dimethylocta-3,6-dienoate

> <JCHEM_LOGP>
2.965614698333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.081774541639954

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.5905

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (3E)-3,7-dimethylocta-3,6-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0218041 (ethyl (3e)-3,7-dimethylocta-3,6-dienoate)

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PDB for NP0218041 (ethyl (3e)-3,7-dimethylocta-3,6-dienoate)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.312   5.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.646   3.644   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0218041 (ethyl (3e)-3,7-dimethylocta-3,6-dienoate)
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SMILES for NP0218041 (ethyl (3e)-3,7-dimethylocta-3,6-dienoate)
CCOC(=O)C\C(C)=C\CC=C(C)C
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INCHI for NP0218041 (ethyl (3e)-3,7-dimethylocta-3,6-dienoate)
InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7-8H,5-6,9H2,1-4H3/b11-8+
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SynonymsNot Available
Chemical FormulaC12H20O2
Average Mass196.2900 Da
Monoisotopic Mass196.14633 Da
IUPAC Nameethyl (3E)-3,7-dimethylocta-3,6-dienoate
Traditional Nameethyl (3E)-3,7-dimethylocta-3,6-dienoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C\C(C)=C\CC=C(C)C
InChI Identifier
InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7-8H,5-6,9H2,1-4H3/b11-8+
InChI KeyFNHXGYITEDATDS-DHZHZOJOSA-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 ligusticaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • 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
logP2.97ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.59 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15312406  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12485235  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]