NP-MRD: Showing NP-Card for (E)-4,8-Dimethylnona-1,3,7-triene (NP0006779)

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Record Information

Version

2.0

Created at

2020-12-09 03:42:42 UTC

Updated at

2021-08-19 23:59:41 UTC

NP-MRD ID

NP0006779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E)-4,8-Dimethylnona-1,3,7-triene

Provided By

NPAtlas

Description

(E)-4,8-Dimethyl-1,3,7-nonatriene, also known as 3E-DMNT, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, (e)-4,8-dimethyl-1,3,7-nonatriene is considered to be a hydrocarbon. (E)-4,8-Dimethylnona-1,3,7-triene is found in Citrus sinensis , Nicotiana alata, Fallopia sachalinensis and Streptomyces. Based on a literature review very few articles have been published on (E)-4,8-Dimethyl-1,3,7-nonatriene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118353D          

 29 28  0  0  0  0            999 V2000
    3.8408    1.9951    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.9940   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.4472    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.5532   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -1.1673   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.0678   -0.4580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4508   -0.3727    0.6036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8060   -0.9931    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2330    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.8653    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.2125    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.4244    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.3902    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    0.5608   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.8522    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.7384   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.4206   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -1.8920   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.1671   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.9849   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.4088    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.7111    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -2.0348    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.5388    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -1.5341   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -0.1407    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.7122   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    1.7454    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    1.3259   -0.7878 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.8408    1.9951    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.9940   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.4472    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.5532   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -1.1673   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.0678   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.3727    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -0.9931    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2330    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.8653    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.2125    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.4244    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.3902    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    0.5608   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.8522    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.7384   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.4206   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -1.8920   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.1671   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.9849   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.4088    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.7111    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -2.0348    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.5388    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -1.5341   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -0.1407    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.7122   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    1.7454    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    1.3259   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END


  Mrv1652306242118353D          

 29 28  0  0  0  0            999 V2000
    3.8408    1.9951    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.9940   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.4472    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.5532   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -1.1673   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.0678   -0.4580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4508   -0.3727    0.6036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8060   -0.9931    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2330    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.8653    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.2125    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.4244    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.3902    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    0.5608   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.8522    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.7384   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.4206   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -1.8920   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.1671   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.9849   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.4088    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.7111    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -2.0348    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.5388    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -1.5341   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -0.1407    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.7122   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    1.7454    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    1.3259   -0.7878 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006779

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+

> <INCHI_KEY>
LUKZREJJLWEWQM-YRNVUSSQSA-N

> <FORMULA>
C11H18

> <MOLECULAR_WEIGHT>
150.2606

> <EXACT_MASS>
150.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.9894535210614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4,8-dimethylnona-1,3,7-triene

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
3.9237351313333333

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.052499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4,8-dimethylnona-1,3,7-triene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.8408    1.9951    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.9940   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.4472    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.5532   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -1.1673   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.0678   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.3727    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -0.9931    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2330    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.8653    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.2125    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.4244    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.3902    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    0.5608   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.8522    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.7384   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.4206   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -1.8920   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.1671   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.9849   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.4088    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.7111    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -2.0348    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.5388    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -1.5341   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -0.1407    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.7122   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    1.7454    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    1.3259   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  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       3.841   1.995   0.752  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.463   0.994  -0.025  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.121   0.447   0.117  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.709  -0.553  -0.642  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.581  -1.167  -1.669  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.344  -1.068  -0.458  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.451  -0.373   0.604  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.806  -0.993   0.688  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.858  -0.233   0.466  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.210  -0.865   0.553  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.695   1.212   0.137  0.00  0.00           C+0
HETATM   12  H   UNK     0       3.187   2.424   1.492  0.00  0.00           H+0
HETATM   13  H   UNK     0       4.832   2.390   0.639  0.00  0.00           H+0
HETATM   14  H   UNK     0       4.113   0.561  -0.765  0.00  0.00           H+0
HETATM   15  H   UNK     0       1.419   0.852   0.859  0.00  0.00           H+0
HETATM   16  H   UNK     0       1.941  -1.738  -2.365  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.148  -0.421  -2.263  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.242  -1.892  -1.153  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.328  -2.167  -0.227  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.258  -0.985  -1.410  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.002  -0.409   1.601  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.529   0.711   0.323  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.951  -2.035   0.924  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.183  -1.539   1.439  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.343  -1.534  -0.326  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.024  -0.141   0.564  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.667   1.712  -0.013  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.171   1.745   0.945  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.123   1.326  -0.788  0.00  0.00           H+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   16   17   18                                             
CONECT    6    4    7   19   20                                             
CONECT    7    6    8   21   22                                             
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   24   25   26                                             
CONECT   11    9   27   28   29                                             
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    5                                                            
CONECT   17    5                                                            
CONECT   18    5                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24   10                                                            
CONECT   25   10                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

RDKit          3D

29 28  0  0  0  0  0  0  0  0999 V2000
    3.8408    1.9951    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.9940   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.4472    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.5532   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -1.1673   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.0678   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.3727    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -0.9931    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2330    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.8653    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.2125    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.4244    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.3902    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    0.5608   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.8522    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.7384   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.4206   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -1.8920   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.1671   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.9849   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.4088    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.7111    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -2.0348    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.5388    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -1.5341   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -0.1407    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.7122   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    1.7454    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    1.3259   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3E)-4,8-Dimethylnona-1,3,7-triene	ChEBI
(3E)-4,8-Dimethyl-1,3,7-nonatriene	HMDB
(e)-4,8-Dimethylnona-1, 3, 7-triene	HMDB
4,8-Dimethyl-1,3(e),7-nonatriene	HMDB
3E-DMNT	HMDB
4,8-Dimethyl-1,3,7-nonatriene	HMDB

Chemical Formula

C₁₁H₁₈

Average Mass

150.2606 Da

Monoisotopic Mass

150.14085 Da

IUPAC Name

(3E)-4,8-dimethylnona-1,3,7-triene

Traditional Name

(3E)-4,8-dimethylnona-1,3,7-triene

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\C=C

InChI Identifier

InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+

InChI Key

LUKZREJJLWEWQM-YRNVUSSQSA-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
Anacardium occidentale	KNApSAcK Database	22123792
Citrus sinensis	KNApSAcK Database	22123792
Citrus X sinensis (L.) Osbeck (pro. sp.)	Plant	KNApSAcK
Elettaria cardamomum	KNApSAcK Database	22123792
Magnolia liliflora	KNApSAcK Database	22123792
Nicotiana alata	Plant	KNApSAcK
Polygonum sachalinense	LOTUS Database	35616633
Rosa spp.	KNApSAcK Database	22123792
Streptomyces	NPAtlas	17193176

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic 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	0.67 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.65	ALOGPS
logP	3.92	ChemAxon
logS	-3.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.05 m³·mol⁻¹	ChemAxon
Polarizability	19.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon