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Showing NP-Card for 3,6-dimethylheptane-2,4-dione (NP0316992)

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Record Information
Version1.0
Created at2022-09-11 16:33:59 UTC
Updated at2022-09-11 16:34:00 UTC
NP-MRD IDNP0316992
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,6-dimethylheptane-2,4-dione
Description3,6-Dimethylheptane-2,4-dione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 3,6-dimethylheptane-2,4-dione is found in Megaselia halterata. 3,6-Dimethylheptane-2,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0316992 (3,6-dimethylheptane-2,4-dione)


  Mrv1533004241501482D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    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
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0316992 (3,6-dimethylheptane-2,4-dione)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.3659    0.4691   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -0.6629    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -1.5467    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.6584    0.4164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1426    0.4965    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -0.6358   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -0.5476   -1.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -0.7012   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -0.2915    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -0.5432   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.2104    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.7102   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    1.3838   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.1748   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.5854    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.4610    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.2616    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.5199    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -1.7442   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -0.0825   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -0.8043    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    0.0013    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -0.1058   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -1.6004   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    1.7367   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    1.6237    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    1.4610    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  4  1  0
  4  5  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
  9 21  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
  8 19  1  0
  8 20  1  0
  4 15  1  1
  5 16  1  0
  5 17  1  0
  5 18  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
M  END
Download

3D SDF for NP0316992 (3,6-dimethylheptane-2,4-dione)


  Mrv1533004241501482D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    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
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316992

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-6(2)5-9(11)7(3)8(4)10/h6-7H,5H2,1-4H3

> <INCHI_KEY>
BEWPTSWPIROTRC-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.225

> <EXACT_MASS>
156.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.750694317403138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dimethylheptane-2,4-dione

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.3032436636666667

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.299853677375928

> <JCHEM_PKA_STRONGEST_BASIC>
-7.217359351624124

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
44.441

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethylheptane-2,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0316992 (3,6-dimethylheptane-2,4-dione)

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PDB for NP0316992 (3,6-dimethylheptane-2,4-dione)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   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       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0316992 (3,6-dimethylheptane-2,4-dione)
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SMILES for NP0316992 (3,6-dimethylheptane-2,4-dione)
CC(C)CC(=O)C(C)C(C)=O
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INCHI for NP0316992 (3,6-dimethylheptane-2,4-dione)
InChI=1S/C9H16O2/c1-6(2)5-9(11)7(3)8(4)10/h6-7H,5H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H16O2
Average Mass156.2250 Da
Monoisotopic Mass156.11503 Da
IUPAC Name3,6-dimethylheptane-2,4-dione
Traditional Name3,6-dimethylheptane-2,4-dione
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)C(C)C(C)=O
InChI Identifier
InChI=1S/C9H16O2/c1-6(2)5-9(11)7(3)8(4)10/h6-7H,5H2,1-4H3
InChI KeyBEWPTSWPIROTRC-UHFFFAOYSA-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
Megaselia halterataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentBeta-diketones  
Alternative Parents
Substituents
  • 1,3-diketone
    • 

  • Ketone
    • 

  • 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
logP1.95ALOGPS
logP2.3ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.3ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.44 m³·mol⁻¹ChemAxon
Polarizability17.75 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 Compound538283  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]