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Showing NP-Card for 8-methylnon-6-enimidic acid (NP0330408)

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Record Information
Version2.0
Created at2022-09-12 15:44:10 UTC
Updated at2022-09-12 15:44:10 UTC
NP-MRD IDNP0330408
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-methylnon-6-enimidic acid
Description6-Nonenamide, 8-methyl-, (E)- belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Based on a literature review very few articles have been published on 6-Nonenamide, 8-methyl-, (E)-.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0330408 (8-methylnon-6-enimidic acid)


  Mrv1652309122217442D          

 12 11  0  0  0  0            999 V2000
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for NP0330408 (8-methylnon-6-enimidic acid)

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3D SDF for NP0330408 (8-methylnon-6-enimidic acid)

  Mrv1652309122217442D          

 12 11  0  0  0  0            999 V2000
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C=CCCCCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,11,12)

> <INCHI_KEY>
YXENPUXPUOBZON-UHFFFAOYSA-N

> <FORMULA>
C10H19NO

> <MOLECULAR_WEIGHT>
169.268

> <EXACT_MASS>
169.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.00654222935392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methylnon-6-enimidic acid

> <JCHEM_LOGP>
0.43744703845662114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4765192673293619

> <JCHEM_PKA_STRONGEST_BASIC>
13.906052617998917

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
63.3006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-methylnon-6-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0330408 (8-methylnon-6-enimidic acid)
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PDB for NP0330408 (8-methylnon-6-enimidic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0330408 (8-methylnon-6-enimidic acid)
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SMILES for NP0330408 (8-methylnon-6-enimidic acid)
CC(C)C=CCCCCC(O)=N
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INCHI for NP0330408 (8-methylnon-6-enimidic acid)
InChI=1S/C10H19NO/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,11,12)
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H19NO
Average Mass169.2680 Da
Monoisotopic Mass169.14666 Da
IUPAC Name8-methylnon-6-enimidic acid
Traditional Name8-methylnon-6-enimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)C=CCCCCC(O)=N
InChI Identifier
InChI=1S/C10H19NO/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,11,12)
InChI KeyYXENPUXPUOBZON-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentFatty amides  
Alternative Parents
Substituents
  • Fatty amide
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP0.44ChemAxon
pKa (Strongest Acidic)0.48ChemAxon
pKa (Strongest Basic)13.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.3 m³·mol⁻¹ChemAxon
Polarizability21.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28687797  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound547889  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]