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Showing NP-Card for 1-(2,4-dimethylphenyl)propan-1-one (NP0321539)

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Record Information
Version2.0
Created at2022-09-11 23:47:51 UTC
Updated at2022-09-11 23:47:52 UTC
NP-MRD IDNP0321539
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(2,4-dimethylphenyl)propan-1-one
Description 1-(2,4-dimethylphenyl)propan-1-one is found in Camellia sinensis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0321539 (1-(2,4-dimethylphenyl)propan-1-one)


  Mrv0541 02241212532D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
Download

3D MOL for NP0321539 (1-(2,4-dimethylphenyl)propan-1-one)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.0302   -0.2311    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092   -0.7328    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    0.3560    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.4967   -0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    0.0306    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.2548    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -1.5558    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.5769   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -0.8699   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.6993   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.9925   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    2.3840   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    0.5671   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614    0.1032    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132   -1.0585    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -1.0876    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -1.6055   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -2.0079    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -2.5626    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.5980   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -0.2998    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -1.9454   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    1.4902   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    2.7537    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    3.0240   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    2.4890   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5 11  2  0
 11 12  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 10 23  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
  7 19  1  0
  6 18  1  0
M  END
Download

3D SDF for NP0321539 (1-(2,4-dimethylphenyl)propan-1-one)


  Mrv0541 02241212532D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C1=C(C)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-4-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3

> <INCHI_KEY>
UWFRVQVNYNPBEF-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.38106114465865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dimethylphenyl)propan-1-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.2582719603333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.931298280306486

> <JCHEM_PKA_STRONGEST_BASIC>
-7.439332793630699

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.170100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dimethylphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0321539 (1-(2,4-dimethylphenyl)propan-1-one)

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PDB for NP0321539 (1-(2,4-dimethylphenyl)propan-1-one)
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  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    6                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0321539 (1-(2,4-dimethylphenyl)propan-1-one)
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SMILES for NP0321539 (1-(2,4-dimethylphenyl)propan-1-one)
CCC(=O)C1=C(C)C=C(C)C=C1
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INCHI for NP0321539 (1-(2,4-dimethylphenyl)propan-1-one)
InChI=1S/C11H14O/c1-4-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14O
Average Mass162.2283 Da
Monoisotopic Mass162.10447 Da
IUPAC Name1-(2,4-dimethylphenyl)propan-1-one
Traditional Name1-(2,4-dimethylphenyl)propan-1-one
CAS Registry NumberNot Available
SMILES
CCC(=O)C1=C(C)C=C(C)C=C1
InChI Identifier
InChI=1S/C11H14O/c1-4-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
InChI KeyUWFRVQVNYNPBEF-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
Camellia sinensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlkyl-phenylketones  
Alternative Parents
Substituents
  • Alkyl-phenylketone
    • 

  • Phenylpropane
    • 

  • M-xylene
    • 

  • Xylene
    • 

  • Aryl alkyl ketone
    • 

  • Benzoyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.91ALOGPS
logP3.26ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)16.93ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.17 m³·mol⁻¹ChemAxon
Polarizability19.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004386  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound583762  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]