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Showing NP-Card for 2-trans-6-cis-Dodecadienal (NP0336071)

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Record Information
Version2.0
Created at2024-09-11 04:36:22 UTC
Updated at2024-09-11 04:36:22 UTC
NP-MRD IDNP0336071
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-trans-6-cis-Dodecadienal
Description2-Trans-6-cis-Dodecadienal, also known as 2,6-dodecadien-1-al, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Trans-6-cis-Dodecadienal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Trans-6-cis-Dodecadienal is a citrus, deep, and mandarin tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336071 (2-trans-6-cis-Dodecadienal)


  Mrv0541 02241210542D          

 13 12  0  0  0  0            999 V2000
    2.1445   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2058    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0336071 (2-trans-6-cis-Dodecadienal)

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3D SDF for NP0336071 (2-trans-6-cis-Dodecadienal)

  Mrv0541 02241210542D          

 13 12  0  0  0  0            999 V2000
    2.1445   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2058    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+

> <INCHI_KEY>
VPEGROOEBNSCCL-JFEAUALZSA-N

> <FORMULA>
C12H20O

> <MOLECULAR_WEIGHT>
180.2866

> <EXACT_MASS>
180.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.584017931143286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6Z)-dodeca-2,6-dienal

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.955593698333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23135746856852

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.964099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z)-dodeca-2,6-dienal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336071 (2-trans-6-cis-Dodecadienal)
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PDB for NP0336071 (2-trans-6-cis-Dodecadienal)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.003  -1.924   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.617  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.385  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001  -2.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.385  -1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.617  -2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.003  -1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.003  -0.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.617   0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.617   1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.385   2.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.001   1.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.001   0.384   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0336071 (2-trans-6-cis-Dodecadienal)
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SMILES for NP0336071 (2-trans-6-cis-Dodecadienal)
CCCCC\C=C/CC\C=C\C=O
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INCHI for NP0336071 (2-trans-6-cis-Dodecadienal)
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+
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Synonyms
ValueSource
2,6-DODECADIEN-1-alHMDB
Chemical FormulaC12H20O
Average Mass180.2866 Da
Monoisotopic Mass180.15142 Da
IUPAC Name(2E,6Z)-dodeca-2,6-dienal
Traditional Name(2E,6Z)-dodeca-2,6-dienal
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CC\C=C\C=O
InChI Identifier
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+
InChI KeyVPEGROOEBNSCCL-JFEAUALZSA-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 medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentMedium-chain aldehydes  
Alternative Parents
Substituents
  • Medium-chain aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP4.83ALOGPS
logP3.96ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity59.96 m³·mol⁻¹ChemAxon
Polarizability22.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032531  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010401  
KNApSAcK IDNot Available
Chemspider ID4936098  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430759  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available