Np mrd loader

Showing NP-Card for (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal (NP0333878)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 21:04:43 UTC
Updated at2024-09-09 21:04:43 UTC
NP-MRD IDNP0333878
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal
DescriptionIt is used as a food additive.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333878 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)


  Mrv2104 05242323372D          

 13 13  0  0  0  0            999 V2000
   -2.3178   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.2382    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
   -2.3178   -0.2382    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
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    0.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0333878 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)

Download
3D SDF for NP0333878 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)

  Mrv2104 05242323372D          

 13 13  0  0  0  0            999 V2000
   -2.3178   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.2382    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
   -2.3178   -0.2382    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
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    0.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333878

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C=O)=C(\C)CCC1CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/b9-6+

> <INCHI_KEY>
XDJUSHOTGROPMD-RMKNXTFCNA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.47361060728325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal

> <JCHEM_LOGP>
2.748392711666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0305191933486935

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.894600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0333878 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)
Download
PDB for NP0333878 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.326  -1.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.993   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.660   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.994  -0.445   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.326  -0.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.994  -1.985   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      -5.660   1.865   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6   13    7    9                                                  
CONECT    7    6   12                                                       
CONECT    8   10   11                                                       
CONECT    9    1    4    6                                                  
CONECT   10    5    8   11                                                  
CONECT   11    2    3    8   10                                             
CONECT   12    7                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0333878 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)
Download
SMILES for NP0333878 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)
[H]\C(C=O)=C(\C)CCC1CC1(C)C
Download
INCHI for NP0333878 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)
InChI=1/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/b9-6+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC11H18O
Average Mass166.2640 Da
Monoisotopic Mass166.13577 Da
IUPAC Name(2E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal
Traditional Name(2E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal
CAS Registry NumberNot Available
SMILES
[H]\C(C=O)=C(\C)CCC1CC1(C)C
InChI Identifier
InChI=1/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/b9-6+
InChI KeyXDJUSHOTGROPMD-RMKNXTFCNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentEnals  
Alternative Parents
Substituents
  • Enal
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • 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
logP2.75ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.89 m³·mol⁻¹ChemAxon
Polarizability20.47 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available