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Showing NP-Card for 6-Methyl-3,5-heptadiene-2-one (NP0045160)

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Record Information
Version2.0
Created at2022-03-10 18:58:59 UTC
Updated at2022-03-10 22:17:44 UTC
NP-MRD IDNP0045160
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Methyl-3,5-heptadiene-2-one
Description6-Methyl-3,5-heptadiene-2-one also known as Methyl-heptadienone, belongs to the class of organic compounds known as enones. Enones are compounds containing a ketone functional group together with conjugated double bonds, with the structure RC(=O)CR'. 6-Methyl-3,5-heptadiene-2-one is a very hydrophobic molecule, practically insoluble in water. 6-Methyl-3,5-heptadien-2-one is used as a flavouring ingredient. It is a sweet, cinnamon, and coconut tasting compound. 6-Methyl-3,5-heptadien-2-one has been detected in cherry and garden tomato. 6-Methyl-3,5-heptadiene-2-one is also a volatile ketone found in rice (DOI: 10.5073/Jka.2010.425.217). It has also been reported to be a volatile component in cannabis samples (PMID: 26657499 ).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045160 (6-Methyl-3,5-heptadiene-2-one)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
   -0.4125   -0.7145    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
    2.0625    2.1434    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
    2.0625    0.7145    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
Download

3D MOL for NP0045160 (6-Methyl-3,5-heptadiene-2-one)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.0701    0.0340   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -0.3161    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.1467    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165    0.2738   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.0604    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    0.4863   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    0.1142    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.8643    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.6706   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234    0.6137   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    0.6959    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -0.8863   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    0.9881   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -0.7940    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    1.1966   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.7495    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.4152    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -1.2895    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -0.1010   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    1.4527    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    1.0972   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  5  4  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
  4 13  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0045160 (6-Methyl-3,5-heptadiene-2-one)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
   -0.4125   -0.7145    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
    2.0625    2.1434    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
    2.0625    0.7145    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C=C(C)C)=C(\[H])C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+

> <INCHI_KEY>
KSKXSFZGARKWOW-GQCTYLIASA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.183

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.008429892848186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-methylhepta-3,5-dien-2-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.0197847550000003

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.727996659834126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5356426839095185

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.11660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-methylhepta-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0045160 (6-Methyl-3,5-heptadiene-2-one)

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PDB for NP0045160 (6-Methyl-3,5-heptadiene-2-one)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    6   10                                                  
CONECT    5    4    7                                                       
CONECT    6    4    8   11                                                  
CONECT    7    1    2    5                                                  
CONECT    8    3    6    9                                                  
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0045160 (6-Methyl-3,5-heptadiene-2-one)
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SMILES for NP0045160 (6-Methyl-3,5-heptadiene-2-one)
[H]\C(C=C(C)C)=C(\[H])C(C)=O
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INCHI for NP0045160 (6-Methyl-3,5-heptadiene-2-one)
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H12O
Average Mass124.1830 Da
Monoisotopic Mass124.08882 Da
IUPAC Name(3E)-6-methylhepta-3,5-dien-2-one
Traditional Name(3E)-6-methylhepta-3,5-dien-2-one
CAS Registry Number1604-28-0
SMILES
[H]\C(C=C(C)C)=C(\[H])C(C)=O
InChI Identifier
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
InChI KeyKSKXSFZGARKWOW-GQCTYLIASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cannabis sativaNULL
      Not Available
Hamamelis virginianaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentEnones  
Alternative Parents
Substituents
  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP2.01ALOGPS
logP2.02ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.73ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.12 m³·mol⁻¹ChemAxon
Polarizability15.01 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5370101  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References