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Showing NP-Card for 3-Decanone (NP0085698)

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Record Information
Version2.0
Created at2022-04-29 06:11:01 UTC
Updated at2022-04-29 06:11:01 UTC
NP-MRD IDNP0085698
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Decanone
Description3-Decanone, also known as decan-3-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 3-decanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-Decanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Decanone is a citrus, floral, and fruity tasting compound. Outside of the human body,. 3-Decanone is found in Acca sellowiana, Oecophylla smaragdina, Opsanus tau and Pimenta racemosa. A ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085698 (3-Decanone)


  Mrv0541 05061306242D          

 11 10  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
Download

3D MOL for NP0085698 (3-Decanone)

     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.1162   -1.5183   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -0.1563   -1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.8593   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.0482    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.4993   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.7545    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.6242    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.5336    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -1.3392    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.7220    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -1.9439   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -2.2633   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.8518   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -1.4708   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852   -0.2564   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    0.1820   -2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.5214   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.8234   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    1.8732    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    0.1369    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    2.4582   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.7925   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    2.6224    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.0948    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    0.9432    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    0.2269    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -0.7344    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    0.1606    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -1.8408   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -2.1246    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -2.8655    0.2800 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
Download

3D SDF for NP0085698 (3-Decanone)


  Mrv0541 05061306242D          

 11 10  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3

> <INCHI_KEY>
XJLDYKIEURAVBW-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.447872948019782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decan-3-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.7301948273333334

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.340913581701342

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.4536

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-decanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085698 (3-Decanone)

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PDB for NP0085698 (3-Decanone)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.828  -0.357   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0085698 (3-Decanone)
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SMILES for NP0085698 (3-Decanone)
CCCCCCCC(=O)CC
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INCHI for NP0085698 (3-Decanone)
InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Decan-3-oneHMDB
Ethyl heptyl ketoneHMDB
Ethyl N-heptyl ketoneHMDB
Chemical FormulaC10H20O
Average Mass156.2652 Da
Monoisotopic Mass156.15142 Da
IUPAC Namedecan-3-one
Traditional Name3-decanone
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)CC
InChI Identifier
InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
InChI KeyXJLDYKIEURAVBW-UHFFFAOYSA-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
Feijoa sellowianaPlant
Oecophylla smaragdinaLOTUS Database
Opsanus tauLOTUS Database
Pimenta racemosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • 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
logP3.68ALOGPS
logP3.73ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.45 m³·mol⁻¹ChemAxon
Polarizability20.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032212  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009269  
KNApSAcK IDNot Available
Chemspider ID12987  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13576  
PDB IDNot Available
ChEBI ID87309  
Good Scents IDNot Available
References
General ReferencesNot Available