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Showing NP-Card for (2e)-n-(2-methylpropyl)oct-2-enimidic acid (NP0320069)

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Record Information
Version2.0
Created at2022-09-11 21:28:20 UTC
Updated at2022-09-11 21:28:20 UTC
NP-MRD IDNP0320069
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-n-(2-methylpropyl)oct-2-enimidic acid
DescriptionN-isobutyl-oct-2-enamide belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Based on a literature review very few articles have been published on N-isobutyl-oct-2-enamide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0320069 ((2e)-n-(2-methylpropyl)oct-2-enimidic acid)


  Mrv1652309112223282D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.1105    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
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  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for NP0320069 ((2e)-n-(2-methylpropyl)oct-2-enimidic acid)

     RDKit          3D

 37 36  0  0  0  0  0  0  0  0999 V2000
    6.8158    0.6729    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -0.1232    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    0.4480   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -0.3346    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    0.2548   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -0.4405   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    0.1527   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.5414    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243   -1.8971   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.1047    0.5658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.4979    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618   -0.0359   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -0.6709   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    1.4611   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357    0.1288    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569    0.9845   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382    1.6177    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -1.2054    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    0.0384    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    0.3195   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    1.5020    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -1.3743   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.3046    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    0.1385   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.3463   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.4911   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    1.2105    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -2.1944   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -1.6025    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -0.2330    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -0.4670   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2334   -1.7009   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431   -0.0763   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079   -0.7077    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056    1.8091   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    1.8326   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    1.8766    0.6554 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  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
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
M  END
Download

3D SDF for NP0320069 ((2e)-n-(2-methylpropyl)oct-2-enimidic acid)


  Mrv1652309112223282D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.1105    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
  4  5  1  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C(O)=NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO/c1-4-5-6-7-8-9-12(14)13-10-11(2)3/h8-9,11H,4-7,10H2,1-3H3,(H,13,14)/b9-8+

> <INCHI_KEY>
XCQXXZNWAPMVBK-CMDGGOBGSA-N

> <FORMULA>
C12H23NO

> <MOLECULAR_WEIGHT>
197.322

> <EXACT_MASS>
197.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.160203609849006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(2-methylpropyl)oct-2-enimidic acid

> <JCHEM_LOGP>
3.5909626556246828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.791286043613312

> <JCHEM_PKA_STRONGEST_BASIC>
7.715210146608497

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
62.353699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(2-methylpropyl)oct-2-enimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0320069 ((2e)-n-(2-methylpropyl)oct-2-enimidic acid)

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PDB for NP0320069 ((2e)-n-(2-methylpropyl)oct-2-enimidic acid)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.978   3.644   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      10.312   1.334   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.979   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.313   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.979  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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   26    0
END

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3D PDB for NP0320069 ((2e)-n-(2-methylpropyl)oct-2-enimidic acid)
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SMILES for NP0320069 ((2e)-n-(2-methylpropyl)oct-2-enimidic acid)
CCCCC\C=C\C(O)=NCC(C)C
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INCHI for NP0320069 ((2e)-n-(2-methylpropyl)oct-2-enimidic acid)
InChI=1S/C12H23NO/c1-4-5-6-7-8-9-12(14)13-10-11(2)3/h8-9,11H,4-7,10H2,1-3H3,(H,13,14)/b9-8+
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H23NO
Average Mass197.3220 Da
Monoisotopic Mass197.17796 Da
IUPAC Name(2E)-N-(2-methylpropyl)oct-2-enimidic acid
Traditional Name(2E)-N-(2-methylpropyl)oct-2-enimidic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C(O)=NCC(C)C
InChI Identifier
InChI=1S/C12H23NO/c1-4-5-6-7-8-9-12(14)13-10-11(2)3/h8-9,11H,4-7,10H2,1-3H3,(H,13,14)/b9-8+
InChI KeyXCQXXZNWAPMVBK-CMDGGOBGSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboximidic acids and derivatives  
Sub ClassCarboximidic acids  
Direct ParentCarboximidic acids  
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • 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
logP3.59ChemAxon
pKa (Strongest Acidic)5.79ChemAxon
pKa (Strongest Basic)7.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.35 m³·mol⁻¹ChemAxon
Polarizability25.16 ųChemAxon
Number of Rings0ChemAxon
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 ID59650604  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14188010  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]