NP-MRD: Showing NP-Card for 1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene (NP0221805)

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Record Information

Version

2.0

Created at

2022-09-05 23:28:11 UTC

Updated at

2022-09-05 23:28:12 UTC

NP-MRD ID

NP0221805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene

Description

1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
   -5.9564    0.6465   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.3004    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.2095    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    0.6875    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    0.1910   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    0.1553   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.1892    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -0.6758   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.6494   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -1.2637   -1.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8977   -2.6906   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897   -0.4368   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.5926    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.1938    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    1.1380   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428    1.9725    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    1.2573   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.5105   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421    0.4183    2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733    1.1465    2.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -0.9352    2.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175    0.5532   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8725    1.0305    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -0.3218   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -1.2402    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    0.6835    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    1.7324    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    0.8000   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    0.6547   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -0.8687   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.1122    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -1.6992    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.0580    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.1345   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    0.4338   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -1.2614   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -3.3662   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -3.0110   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -2.8946   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -1.3184    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    0.0438    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    2.9359   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9943    1.3922    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    2.1608    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    1.9982   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.5787   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    1.0652    2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    2.0342    2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098    0.4376    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322    1.5307    3.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595   -1.6774    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.9259    3.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -1.1509    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 19  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 19 47  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  6 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  6
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
M  END


  Mrv1652309062201282D          

 21 21  0  0  1  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC\C(C)=C\CC[C@H](C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32/c1-16(2)19(5)13-10-17(3)8-7-9-20(6)21-14-11-18(4)12-15-21/h8,11-12,14-16,20H,5,7,9-10,13H2,1-4,6H3/b17-8+/t20-/m0/s1

> <INCHI_KEY>
UBBKTKSNNRMAPA-GPGPQOAVSA-N

> <FORMULA>
C21H32

> <MOLECULAR_WEIGHT>
284.487

> <EXACT_MASS>
284.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82407786749275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene

> <JCHEM_LOGP>
7.396057672666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
96.37129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂

Average Mass

284.4870 Da

Monoisotopic Mass

284.25040 Da

IUPAC Name

1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene

Traditional Name

1-[(2S,5E)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC\C(C)=C\CC[C@H](C)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C21H32/c1-16(2)19(5)13-10-17(3)8-7-9-20(6)21-14-11-18(4)12-15-21/h8,11-12,14-16,20H,5,7,9-10,13H2,1-4,6H3/b17-8+/t20-/m0/s1

InChI Key

UBBKTKSNNRMAPA-GPGPQOAVSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
P-cymene
Toluene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.37 m³·mol⁻¹	ChemAxon
Polarizability	36.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

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BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

163194338

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene (NP0221805)

MOL for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)

3D MOL for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)

3D SDF for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)

3D-SDF for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)

PDB for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)

3D PDB for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)

SMILES for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)

INCHI for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)

Structure for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)

3D Structure for NP0221805 (1-[(2s,5e)-6,10-dimethyl-9-methylideneundec-5-en-2-yl]-4-methylbenzene)