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Showing NP-Card for 2-methylprop-2-en-1-yl 2-hydroperoxypropanoate (NP0326699)

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Record Information
Version2.0
Created at2022-09-12 08:31:48 UTC
Updated at2022-09-12 08:31:49 UTC
NP-MRD IDNP0326699
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methylprop-2-en-1-yl 2-hydroperoxypropanoate
Description2-Methylprop-2-en-1-yl 2-hydroperoxypropanoate belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-. 2-methylprop-2-en-1-yl 2-hydroperoxypropanoate is found in Chamaemelum nobile. 2-Methylprop-2-en-1-yl 2-hydroperoxypropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0326699 (2-methylprop-2-en-1-yl 2-hydroperoxypropanoate)


  Mrv1533004241514362D          

 11 10  0  0  0  0            999 V2000
    2.4750    0.6039    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
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   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
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    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
    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 C   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
  3  4  1  0  0  0  0
  2  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
  8  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 NP0326699 (2-methylprop-2-en-1-yl 2-hydroperoxypropanoate)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8100   -0.9571    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.1659   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    1.2760   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -0.7656   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.2171   -1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.3060   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.8683    0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.2502    0.1038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0633   -0.8645    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    0.8411   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    2.1026   -0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -2.0163    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -0.5377    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.9240   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    1.4097   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    1.5627    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.5971   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.8616   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    0.9604    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -1.0795    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -1.8177   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732   -0.5066    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    2.2343    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
 10 11  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  9 20  1  0
  9 21  1  0
  9 22  1  0
  8 19  1  1
 11 23  1  0
  4 17  1  0
  4 18  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  1 12  1  0
  1 13  1  0
M  END
Download

3D SDF for NP0326699 (2-methylprop-2-en-1-yl 2-hydroperoxypropanoate)


  Mrv1533004241514362D          

 11 10  0  0  0  0            999 V2000
    2.4750    0.6039    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
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   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
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    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
    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 C   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
  3  4  1  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326699

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-5(2)4-10-7(8)6(3)11-9/h6,9H,1,4H2,2-3H3

> <INCHI_KEY>
NULDVXWORWTDNM-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.169

> <EXACT_MASS>
160.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.020901197643916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylprop-2-en-1-yl 2-hydroperoxypropanoate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.0980110103333331

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.687929200468256

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2474997677152

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
38.403800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylprop-2-en-1-yl 2-hydroperoxypropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0326699 (2-methylprop-2-en-1-yl 2-hydroperoxypropanoate)

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PDB for NP0326699 (2-methylprop-2-en-1-yl 2-hydroperoxypropanoate)
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       4.620   1.127   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  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.621   3.437   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  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+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    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   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 NP0326699 (2-methylprop-2-en-1-yl 2-hydroperoxypropanoate)
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SMILES for NP0326699 (2-methylprop-2-en-1-yl 2-hydroperoxypropanoate)
CC(OO)C(=O)OCC(C)=C
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INCHI for NP0326699 (2-methylprop-2-en-1-yl 2-hydroperoxypropanoate)
InChI=1S/C7H12O4/c1-5(2)4-10-7(8)6(3)11-9/h6,9H,1,4H2,2-3H3
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View in JSmol
Synonyms
ValueSource
2-Methylprop-2-en-1-yl 2-hydroperoxypropanoic acidGenerator
2-Hydroperoxypropionate 2-methyl-2-propenyl esterGenerator
Chemical FormulaC7H12O4
Average Mass160.1690 Da
Monoisotopic Mass160.07356 Da
IUPAC Name2-methylprop-2-en-1-yl 2-hydroperoxypropanoate
Traditional Name2-methylprop-2-en-1-yl 2-hydroperoxypropanoate
CAS Registry NumberNot Available
SMILES
CC(OO)C(=O)OCC(C)=C
InChI Identifier
InChI=1S/C7H12O4/c1-5(2)4-10-7(8)6(3)11-9/h6,9H,1,4H2,2-3H3
InChI KeyNULDVXWORWTDNM-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
Chamaemelum nobileLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic hydroperoxides  
Sub ClassNot Available
Direct ParentOrganic hydroperoxides  
Alternative Parents
Substituents
  • Hydroperoxide
    • 

  • Carboxylic acid ester
    • 

  • Alkyl hydroperoxide
    • 

  • Peroxol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP0.79ALOGPS
logP1.1ChemAxon
logS-0.31ALOGPS
pKa (Strongest Acidic)11.69ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.4 m³·mol⁻¹ChemAxon
Polarizability16.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound14446952  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]