Np mrd loader

Showing NP-Card for (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene (NP0335351)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 01:12:10 UTC
Updated at2024-09-11 01:12:10 UTC
NP-MRD IDNP0335351
Secondary Accession NumbersNone
Natural Product Identification
Common Name(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene
Description(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene is possibly neutral. Outside of the human body, (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene has been detected, but not quantified in, garden tomato. This could make (15Z,9'z)-7,7',8,8',11,12-hexahydrolycopene a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335351 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)


  Mrv0541 05061310502D          

 40 39  0  0  0  0            999 V2000
   13.6125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    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
   10.7250    0.0000    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
    8.2500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 19  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 35  5  1  0  0  0  0
 35 21  2  0  0  0  0
 35 25  1  0  0  0  0
 36  6  1  0  0  0  0
 36 22  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 23  1  0  0  0  0
 37 27  2  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  2  0  0  0  0
 39  9  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
M  END
Download

3D MOL for NP0335351 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

Download
3D SDF for NP0335351 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

  Mrv0541 05061310502D          

 40 39  0  0  0  0            999 V2000
   13.6125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    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
   10.7250    0.0000    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
    8.2500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 19  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 35  5  1  0  0  0  0
 35 21  2  0  0  0  0
 35 25  1  0  0  0  0
 36  6  1  0  0  0  0
 36 22  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 23  1  0  0  0  0
 37 27  2  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  2  0  0  0  0
 39  9  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15-,35-21-,36-22-,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
OVSVTCFNLSGAMM-VMQMSJBHSA-N

> <FORMULA>
C40H62

> <MOLECULAR_WEIGHT>
542.9203

> <EXACT_MASS>
542.485151984

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
73.29686614403616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
13.017596789333332

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
194.4562

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335351 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)
Download
PDB for NP0335351 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      25.410   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.790  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.170   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.330   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.090   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.710  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.100   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.790   1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.550   1.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.480   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.860   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.170  -1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.640   2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.780   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.020   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.400   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1   33                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   21                                                       
CONECT   12   11   22                                                       
CONECT   13   19   23                                                       
CONECT   14   20   24                                                       
CONECT   15   25   29                                                       
CONECT   16   26   30                                                       
CONECT   17   27   31                                                       
CONECT   18   28   32                                                       
CONECT   19   13   33                                                       
CONECT   20   14   34                                                       
CONECT   21   11   35                                                       
CONECT   22   12   36                                                       
CONECT   23   13   37                                                       
CONECT   24   14   38                                                       
CONECT   25   15   35                                                       
CONECT   26   16   36                                                       
CONECT   27   17   37                                                       
CONECT   28   18   38                                                       
CONECT   29   15   39                                                       
CONECT   30   16   40                                                       
CONECT   31   17   39                                                       
CONECT   32   18   40                                                       
CONECT   33    1    2   19                                                  
CONECT   34    3    4   20                                                  
CONECT   35    5   21   25                                                  
CONECT   36    6   22   26                                                  
CONECT   37    7   23   27                                                  
CONECT   38    8   24   28                                                  
CONECT   39    9   29   31                                                  
CONECT   40   10   30   32                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

Download
3D PDB for NP0335351 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)
Download
SMILES for NP0335351 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
Download
INCHI for NP0335351 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15-,35-21-,36-22-,37-27+,38-28+,39-29+,40-30+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC40H62
Average Mass542.9203 Da
Monoisotopic Mass542.48515 Da
IUPAC Name(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
Traditional Name(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15-,35-21-,36-22-,37-27+,38-28+,39-29+,40-30+
InChI KeyOVSVTCFNLSGAMM-VMQMSJBHSA-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 carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentCarotenes  
Alternative Parents
Substituents
  • Carotene
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Acyclic olefin
    • 

  • Hydrocarbon
    • 

  • 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
logP9.56ALOGPS
logP13.02ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity194.46 m³·mol⁻¹ChemAxon
Polarizability73.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039094  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018598  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752548  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References