NP-MRD: Showing NP-Card for Octadecene (NP0015160)

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Record Information

Version

2.0

Created at

2021-01-06 00:17:56 UTC

Updated at

2021-08-19 23:59:53 UTC

NP-MRD ID

NP0015160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Octadecene

Provided By

NPAtlas

Description

Octadecene is found in Arum maculatum, Aspergillus ustus, Daphne papyracea, Hamamelis virginiana, Hordeum vulgare, Mentha longifolia, Vaccinium macrocarpon and Vanilla tahitensis. Octadecene was first documented in 2020 (PMID: 34094132). Based on a literature review very few articles have been published on 1-octadecene (PMID: 34124468) (PMID: 34098255) (PMID: 33983032).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117163D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117163D          

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   -3.5418   -1.0293   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -1.7183   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -0.4362   -2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196    1.2610   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393   -0.1152   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    0.8748    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -0.7628    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    2.0356    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    0.8650    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    0.2227    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    0.9566    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -0.6753    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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  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  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3

> <INCHI_KEY>
CCCMONHAUSKTEQ-UHFFFAOYSA-N

> <FORMULA>
C18H36

> <MOLECULAR_WEIGHT>
252.486

> <EXACT_MASS>
252.281701159

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.13185756508768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadec-1-ene

> <ALOGPS_LOGP>
9.03

> <JCHEM_LOGP>
8.161973886333334

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
84.6643

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadecene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 53  0  0  0  0  0  0  0  0999 V2000
    8.5923    0.8325    2.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -0.1243    2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    0.2493    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -0.3874    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.0105    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -0.5901   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.1852   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -0.6624   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -0.2059   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -0.6530   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.2315   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.7880   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -0.4279   -2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.5738   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    0.1667   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    0.1991    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169    0.9752    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736    0.3455    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6169    0.5776    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699    1.8783    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -1.1561    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    1.3411    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388   -0.1196    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    0.0223   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -1.4809    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -0.3847    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    1.1019    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -1.7155   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -0.3284   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.6124   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    0.9383   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -1.7639   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -0.2281    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.5845   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    0.9076   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -1.7219    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.0864    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.7244    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.8570   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -0.6580   -2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -1.9472   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    0.6330   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -1.0293   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -1.7183   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -0.4362   -2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196    1.2610   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393   -0.1152   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    0.8748    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -0.7628    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    2.0356    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    0.8650    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    0.2227    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    0.9566    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -0.6753    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.592   0.833   2.726  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.707  -0.124   2.520  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.333   0.249   2.103  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.047  -0.387   0.755  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   0.011   0.339  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.273  -0.590  -0.993  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.904  -0.185  -1.409  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.890  -0.662  -0.408  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.533  -0.206  -0.965  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.535  -0.653  -0.007  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.934  -0.232  -0.459  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.326  -0.788  -1.751  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.583  -0.428  -2.402  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.930  -0.574  -1.925  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.611   0.167  -0.867  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.148   0.199   0.516  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.117   0.975   1.431  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.474   0.346   1.427  0.00  0.00           C+0
HETATM   19  H   UNK     0       9.617   0.578   3.036  0.00  0.00           H+0
HETATM   20  H   UNK     0       8.370   1.878   2.606  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.960  -1.156   2.648  0.00  0.00           H+0
HETATM   22  H   UNK     0       6.229   1.341   1.991  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.639  -0.120   2.867  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.716   0.022  -0.015  0.00  0.00           H+0
HETATM   25  H   UNK     0       6.072  -1.481   0.801  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.910  -0.385   1.095  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.492   1.102   0.296  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.255  -1.716  -0.891  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.046  -0.328  -1.771  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.598  -0.612  -2.393  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.835   0.938  -1.437  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.931  -1.764  -0.338  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.026  -0.228   0.615  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.383  -0.585  -1.978  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.589   0.908  -0.973  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.472  -1.722   0.212  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.362  -0.086   0.954  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.613  -0.724   0.326  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.984   0.857  -0.425  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.490  -0.658  -2.538  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.324  -1.947  -1.702  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.422   0.633  -2.869  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.542  -1.029  -3.418  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.159  -1.718  -1.774  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.646  -0.436  -2.854  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.720   1.261  -1.261  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.739  -0.115  -0.856  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.231   0.875   0.564  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.921  -0.763   0.931  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.101   2.036   1.170  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.693   0.865   2.451  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.907   0.223   2.448  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.189   0.957   0.856  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.396  -0.675   0.993  0.00  0.00           H+0
CONECT    1    2   19   20                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4   22   23                                             
CONECT    4    3    5   24   25                                             
CONECT    5    4    6   26   27                                             
CONECT    6    5    7   28   29                                             
CONECT    7    6    8   30   31                                             
CONECT    8    7    9   32   33                                             
CONECT    9    8   10   34   35                                             
CONECT   10    9   11   36   37                                             
CONECT   11   10   12   38   39                                             
CONECT   12   11   13   40   41                                             
CONECT   13   12   14   42   43                                             
CONECT   14   13   15   44   45                                             
CONECT   15   14   16   46   47                                             
CONECT   16   15   17   48   49                                             
CONECT   17   16   18   50   51                                             
CONECT   18   17   52   53   54                                             
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

RDKit          3D

54 53  0  0  0  0  0  0  0  0999 V2000
    8.5923    0.8325    2.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -0.1243    2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    0.2493    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -0.3874    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.0105    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -0.5901   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.1852   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -0.6624   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -0.2059   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -0.6530   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.2315   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.7880   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -0.4279   -2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -0.5738   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    0.1667   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1477    0.1991    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169    0.9752    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4736    0.3455    1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6169    0.5776    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699    1.8783    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -1.1561    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    1.3411    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388   -0.1196    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    0.0223   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -1.4809    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -0.3847    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    1.1019    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -1.7155   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -0.3284   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.6124   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    0.9383   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -1.7639   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -0.2281    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.5845   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    0.9076   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -1.7219    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.0864    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.7244    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.8570   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -0.6580   -2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -1.9472   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    0.6330   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -1.0293   -3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -1.7183   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -0.4362   -2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196    1.2610   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393   -0.1152   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    0.8748    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -0.7628    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    2.0356    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    0.8650    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    0.2227    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    0.9566    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -0.6753    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
alpha-Octadecene	ChEBI
alpha-Octadecylene	ChEBI
Octadecene-1	ChEBI
a-Octadecene	Generator
Α-octadecene	Generator
a-Octadecylene	Generator
Α-octadecylene	Generator
1-Octadecene	ChEBI

Chemical Formula

C₁₈H₃₆

Average Mass

252.4860 Da

Monoisotopic Mass

252.28170 Da

IUPAC Name

octadec-1-ene

Traditional Name

octadecene

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC=C

InChI Identifier

InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3

InChI Key

CCCMONHAUSKTEQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arum maculatum	LOTUS Database	35616633
Aspergillus ustus	NPAtlas	26811110
Daphne papyracea	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Hordeum vulgare	LOTUS Database	35616633
Mentha longifolia	LOTUS Database	35616633
Vaccinium macrocarpon	LOTUS Database	35616633
Vanilla x tahitensis	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octadecene (CHEBI:30824 )
Hydrocarbons (LMFA11000325 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	16.00 to 18.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	314.00 to 315.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.00013 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.470 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	9.03	ALOGPS
logP	8.16	ChemAxon
logS	-6.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	84.66 m³·mol⁻¹	ChemAxon
Polarizability	36.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016271

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Octadecene

METLIN ID

Not Available

PubChem Compound

8217

PDB ID

Not Available

ChEBI ID

30824

Good Scents ID

rw1155951

References

General References

He Z, Wang D, Yu Q, Zhang M, Wang S, Huang W, Luan C, Yu K: Evolution of Photoluminescent CdS Magic-Size Clusters Assisted by Adding Small Molecules with Carboxylic Group. ACS Omega. 2021 May 28;6(22):14458-14466. doi: 10.1021/acsomega.1c01362. eCollection 2021 Jun 8. [PubMed:34124468 ]
Ikeda MA, Nakamura H, Sawada K: Long-chain alkenes and alkadienes of eight lichen species collected in Japan. Phytochemistry. 2021 Sep;189:112823. doi: 10.1016/j.phytochem.2021.112823. Epub 2021 Jun 4. [PubMed:34098255 ]
Baranov D, Caputo G, Goldoni L, Dang Z, Scarfiello R, De Trizio L, Portone A, Fabbri F, Camposeo A, Pisignano D, Manna L: Correction: Transforming colloidal Cs4PbBr6 nanocrystals with poly(maleic anhydride-alt-1-octadecene) into stable CsPbBr3 perovskite emitters through intermediate heterostructures. Chem Sci. 2020 Jun 18;11(26):6923-6924. doi: 10.1039/d0sc90125c. [PubMed:34094132 ]
Wang Z, Wang T, Zhang C, Zhang M, Chen X, Fan H, Huang W, Luan C, Yu K: Evolution of Two Types of ZnTe Magic-Size Clusters Displaying Sharp Doublets in Optical Absorption. J Phys Chem Lett. 2021 May 20;12(19):4762-4768. doi: 10.1021/acs.jpclett.1c00856. Epub 2021 May 13. [PubMed:33983032 ]

Showing NP-Card for Octadecene (NP0015160)

MOL for NP0015160 (Octadecene)

3D MOL for NP0015160 (Octadecene)

3D SDF for NP0015160 (Octadecene)

3D-SDF for NP0015160 (Octadecene)

PDB for NP0015160 (Octadecene)

3D PDB for NP0015160 (Octadecene)

SMILES for NP0015160 (Octadecene)

INCHI for NP0015160 (Octadecene)

Structure for NP0015160 (Octadecene)

3D Structure for NP0015160 (Octadecene)