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Showing NP-Card for 2-propylphenyl ethaneperoxoate (NP0167794)

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Record Information
Version2.0
Created at2022-09-03 03:27:46 UTC
Updated at2022-09-03 03:27:46 UTC
NP-MRD IDNP0167794
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-propylphenyl ethaneperoxoate
Description2-Propylphenyl ethaneperoxoate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-propylphenyl ethaneperoxoate is found in Achillea abrotanoides. Based on a literature review very few articles have been published on 2-propylphenyl ethaneperoxoate.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0167794 (2-propylphenyl ethaneperoxoate)


  Mrv1652309032205272D          

 14 14  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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
 12 14  2  0  0  0  0
M  END
Download

3D MOL for NP0167794 (2-propylphenyl ethaneperoxoate)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.7198    1.3372    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.8380   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.8998   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -0.4455   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -1.4906   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -2.7383   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -2.9282   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -1.8820   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.6399   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    0.4513   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    0.3137   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    0.8602    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    0.7487    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    1.4638    1.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.7920    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    2.1736    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    0.6895    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    2.7744   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    2.1419    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.3637   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.8511   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.3589   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -3.5972   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -3.8923    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.0119    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    1.1626    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -0.2935    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.4167    2.4482 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  9  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
M  END
Download

3D SDF for NP0167794 (2-propylphenyl ethaneperoxoate)


  Mrv1652309032205272D          

 14 14  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0167794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=CC=CC=C1OOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-3-6-10-7-4-5-8-11(10)14-13-9(2)12/h4-5,7-8H,3,6H2,1-2H3

> <INCHI_KEY>
RMDZXHLJLIGLEX-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.23

> <EXACT_MASS>
194.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.855912698831922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propylphenyl ethaneperoxoate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.134168439333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.684646302893248

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
52.783800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propylphenyl ethaneperoxoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0167794 (2-propylphenyl ethaneperoxoate)

Download
PDB for NP0167794 (2-propylphenyl ethaneperoxoate)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   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  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0167794 (2-propylphenyl ethaneperoxoate)
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SMILES for NP0167794 (2-propylphenyl ethaneperoxoate)
CCCC1=CC=CC=C1OOC(C)=O
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INCHI for NP0167794 (2-propylphenyl ethaneperoxoate)
InChI=1S/C11H14O3/c1-3-6-10-7-4-5-8-11(10)14-13-9(2)12/h4-5,7-8H,3,6H2,1-2H3
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View in JSmol
Synonyms
ValueSource
2-Propylphenyl ethaneperoxoic acidGenerator
Chemical FormulaC11H14O3
Average Mass194.2300 Da
Monoisotopic Mass194.09429 Da
IUPAC Name2-propylphenyl ethaneperoxoate
Traditional Name2-propylphenyl ethaneperoxoate
CAS Registry NumberNot Available
SMILES
CCCC1=CC=CC=C1OOC(C)=O
InChI Identifier
InChI=1S/C11H14O3/c1-3-6-10-7-4-5-8-11(10)14-13-9(2)12/h4-5,7-8H,3,6H2,1-2H3
InChI KeyRMDZXHLJLIGLEX-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
Achillea abrotanoidesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylpropanes  
Direct ParentPhenylpropanes  
Alternative Parents
Substituents
  • Phenylpropane
    • 

  • Phenoxy compound
    • 

  • Acetate salt
    • 

  • Peroxycarboxylic acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP3.08ALOGPS
logP3.13ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.78 m³·mol⁻¹ChemAxon
Polarizability20.86 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID19943876  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21109357  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]