Showing NP-Card for N-Cyclopropyl-trans-2-cis-6-nonadienamide (NP0338395)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 15:14:45 UTC
Updated at2024-09-11 15:14:46 UTC
NP-MRD IDNP0338395
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Cyclopropyl-trans-2-cis-6-nonadienamide
DescriptionN-Cyclopropyl-trans-2-cis-6-nonadienamide, also known as (2E,6Z)-N-cyclopropylnona-2,6-dienamide, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, N-cyclopropyl-trans-2-cis-6-nonadienamide is considered to be a fatty amide lipid molecule. N-Cyclopropyl-trans-2-cis-6-nonadienamide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. N-Cyclopropyl-trans-2-cis-6-nonadienamide is a herbal and meaty tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338395 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

  Mrv0541 02241220482D          

 14 14  0  0  0  0            999 V2000
   -0.4763    2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for NP0338395 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)

Download
3D SDF for NP0338395 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)
  Mrv0541 02241220482D          

 14 14  0  0  0  0            999 V2000
   -0.4763    2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338395

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/CC\C=C\C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+

> <INCHI_KEY>
BTSTZWOTLKSKHV-ODYTWBPASA-N

> <FORMULA>
C12H19NO

> <MOLECULAR_WEIGHT>
193.2854

> <EXACT_MASS>
193.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.11223289403503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6Z)-N-cyclopropylnona-2,6-dienamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.6628019443333337

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.2726034310765

> <JCHEM_PKA_STRONGEST_BASIC>
1.9319431044756672

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
61.016600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z)-N-cyclopropylnona-2,6-dienamide

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338395 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)
Download
PDB for NP0338395 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)
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  O   UNK     0      -0.889   5.509   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.223   3.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.223   1.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.557   0.889   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.557  -0.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.890  -1.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.224  -0.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.224   0.889   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.558   1.659   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.445   3.199   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

Download
3D PDB for NP0338395 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)
Download
SMILES for NP0338395 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)
CC\C=C/CC\C=C\C(=O)NC1CC1
Download
INCHI for NP0338395 (N-Cyclopropyl-trans-2-cis-6-nonadienamide)
InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+
Download
View in JSmol
Synonyms
ValueSource
(2E,6Z)-N-Cyclopropylnona-2,6-dienamideHMDB
Chemical FormulaC12H19NO
Average Mass193.2854 Da
Monoisotopic Mass193.14666 Da
IUPAC Name(2E,6Z)-N-cyclopropylnona-2,6-dienamide
Traditional Name(2E,6Z)-N-cyclopropylnona-2,6-dienamide
CAS Registry NumberNot Available
SMILES
CC\C=C/CC\C=C\C(=O)NC1CC1
InChI Identifier
InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-12(14)13-11-9-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,13,14)/b4-3-,8-7+
InChI KeyBTSTZWOTLKSKHV-ODYTWBPASA-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 n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentN-acyl amines  
Alternative Parents
Substituents
  • N-acyl-amine
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP3.35ALOGPS
logP2.66ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.27ChemAxon
pKa (Strongest Basic)1.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.02 m³·mol⁻¹ChemAxon
Polarizability23.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032210  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009258  
KNApSAcK IDNot Available
Chemspider ID9644436  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11469606  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References