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Showing metabocard for (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal (HMDB0303220)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:17:32 UTC
Update Date2021-09-24 00:17:32 UTC
HMDB IDHMDB0303220
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal
Description(2E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal 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. Based on a literature review very few articles have been published on (2E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303220 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)


  Mrv1533007151515362D          

 13 13  0  0  0  0            999 V2000
    2.7941   -1.0632    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
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -2.7132    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
    2.0796   -1.4757    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
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303220 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)

HMDB0303220
     RDKit          3D
(+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.8810    1.3029   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.0594    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -1.0472    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -1.0702   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.1339   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    0.0656    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.5053   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.5656    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.5825    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.0383   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.9694   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.7206   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.2867   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    1.4465    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    2.1454    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -1.9467    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -0.1271   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -0.9304    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.7980    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    1.4933   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -0.1876   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    1.5707    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.4025    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.6011    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.4174   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -1.5180   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -1.6654   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    0.8886    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.6663   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    0.1228   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0303220 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)


  Mrv1533007151515362D          

 13 13  0  0  0  0            999 V2000
    2.7941   -1.0632    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
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -2.7132    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
    2.0796   -1.4757    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
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303220

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/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-RMKNXTFCSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.45169113686423

> <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

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.748392711666667

> <ALOGPS_LOGS>
-3.26

> <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

> <ALOGPS_SOLUBILITY>
9.09e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303220 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)

HMDB0303220
     RDKit          3D
(+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.8810    1.3029   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.0594    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -1.0472    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -1.0702   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -2.1339   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    0.0656    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.5053   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.5656    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.5825    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.0383   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.9694   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.7206   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.2867   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    1.4465    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    2.1454    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -1.9467    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -0.1271   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -0.9304    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.7980    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    1.4933   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -0.1876   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    1.5707    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.4025    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.6011    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.4174   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -1.5180   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -1.6654   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    0.8886    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.6663   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    0.1228   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0303220 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       5.216  -1.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.548  -1.985   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.882  -4.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.216  -5.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.882  -2.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.215   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       6.549  -4.295   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       2.548  -5.065   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    7    9   13                                                  
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
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3D PDB for HMDB0303220 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)

COMPND    HMDB0303220
HETATM    1  C1  UNL     1      -2.881   1.303  -0.183  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.317   0.059   0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.040  -1.047   0.309  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.367  -1.070  -0.301  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.019  -2.134  -0.347  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.955   0.066   1.007  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.010   0.505  -0.059  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.434   0.566   0.412  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.162  -0.582   0.928  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.486  -0.038  -0.447  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.141  -0.969  -1.572  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.779   0.721  -0.647  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.942   1.287  -1.287  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.892   1.447   0.270  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.224   2.145   0.095  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.623  -1.947   0.719  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.748  -0.127  -0.705  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.736  -0.930   1.424  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.945   0.798   1.837  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.336   1.493  -0.426  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.034  -0.188  -0.925  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.701   1.571   0.850  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.979  -0.402   1.672  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.743  -1.601   1.019  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.836  -0.417  -2.502  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.078  -1.518  -1.876  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.321  -1.665  -1.346  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.324   0.889   0.310  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.597   1.666  -1.197  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.467   0.123  -1.286  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    6
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   10   22
CONECT    9   10   23   24
CONECT   10   11   12
CONECT   11   25   26   27
CONECT   12   28   29   30
END
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SMILES for HMDB0303220 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)

[H]\C(C=O)=C(\C)CCC1CC1(C)C
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INCHI for HMDB0303220 ((+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal)

InChI=1S/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/b9-6+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H18O
Average Molecular Weight166.264
Monoisotopic Molecular Weight166.1357652
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=1S/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-RMKNXTFCSA-N
Chemical Taxonomy
Description 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
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.72ALOGPS
logP2.75ChemAxon
logS-3.3ALOGPS
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
Polarizability20.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+138.2132859911
AllCCS[M+H-H2O]+134.18132859911
AllCCS[M+Na]+143.04432859911
AllCCS[M+NH4]+141.96232859911
AllCCS[M-H]-142.74532859911
AllCCS[M+Na-2H]-144.06332859911
AllCCS[M+HCOO]-145.59432859911
DeepCCS[M+H]+146.70730932474
DeepCCS[M-H]-144.31130932474
DeepCCS[M-2H]-178.80930932474
DeepCCS[M+Na]+153.33830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 10V, Positive-QTOFsplash10-014i-2900000000-99a4612f77c584ad6f7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 20V, Positive-QTOFsplash10-00lr-9500000000-4e973f9c392f1642b8022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 40V, Positive-QTOFsplash10-0159-9100000000-d4dd2a0a007e00a8f0632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 10V, Negative-QTOFsplash10-014i-0900000000-3399f7ab2f79353bafa42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 20V, Negative-QTOFsplash10-014i-1900000000-cc565d4b93c35c24575f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 40V, Negative-QTOFsplash10-015d-9600000000-8ff3b4a787ce5771bb7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 10V, Positive-QTOFsplash10-0159-9200000000-6cc64c593929c31e30212021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 20V, Positive-QTOFsplash10-017l-9000000000-8e1853a5c991dab1c14a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 40V, Positive-QTOFsplash10-00nf-9000000000-612890f5596546f717722021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 10V, Negative-QTOFsplash10-014i-0900000000-05af9fd30de6fd63473b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 20V, Negative-QTOFsplash10-00kr-0900000000-922ef40c9a25732f501b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-trans- and cis-5-(2,2-Dimethylcyclopropyl)-3-methyl-2-pentenal 40V, Negative-QTOFsplash10-0006-9200000000-7e008f4d34ead670d7d42021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009308
KNApSAcK IDNot Available
Chemspider ID10137014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11962784
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available