NP-MRD: Showing NP-Card for 7-Tetradecene (NP0078261)

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Record Information

Version

2.0

Created at

2022-04-28 23:21:35 UTC

Updated at

2022-04-28 23:21:35 UTC

NP-MRD ID

NP0078261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Tetradecene

Description

(E)-7-Tetradecene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. 7-Tetradecene is found in Porophyllum gracile and Porophyllum ruderale . 7-Tetradecene was first documented in 2008 (PMID: 18612520). These compounds contain one or more double or triple bonds (E)-7-Tetradecene is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
    7.0470    0.9456    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674    0.3166    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    0.2753   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -0.3147    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.4483    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -0.2363    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -0.2739    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    0.3024    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.3236   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -0.3583   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -0.3714   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -1.0546   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.3493    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    1.0646   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341    2.0334    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154    0.6211   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279    0.5332    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -0.6915    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    0.9239    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -0.3278   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    1.3405   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.2527   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -1.3718    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    0.4460    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    1.4990    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -1.3073    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.1839    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -0.7705   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.8077    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -0.1635   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    1.3923   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    0.2949    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -1.3393    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.9907   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    0.6486   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015   -1.1685   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -2.0698   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7445   -0.8165    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149   -0.3742    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449    1.4019    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583    1.1467   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    1.7135    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  7  8  2  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
  7 28  1  0
  6 26  1  0
  6 27  1  0
  5 24  1  0
  5 25  1  0
  4 22  1  0
  4 23  1  0
  3 20  1  0
  3 21  1  0
  2 18  1  0
  2 19  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
M  END


  Mrv0541 10081412322D          

 16 15  0  0  0  0            999 V2000
    8.1908   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -5.5539    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
    7.4763   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078261

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/b14-13+

> <INCHI_KEY>
UBDIXSAEHLOROW-BUHFOSPRSA-N

> <FORMULA>
C14H28

> <MOLECULAR_WEIGHT>
196.3721

> <EXACT_MASS>
196.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.14169178746896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E)-tetradec-7-ene

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
6.325765556

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.33279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-tetradec-7-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      15.289 -11.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.289 -10.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.956  -9.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.956  -8.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622  -7.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.288  -4.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       9.955  -5.747   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      12.622  -2.667   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14   15                                                  
CONECT   14   12   13   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
e-7-Tetradecene	HMDB

Chemical Formula

C₁₄H₂₈

Average Mass

196.3721 Da

Monoisotopic Mass

196.21910 Da

IUPAC Name

(7E)-tetradec-7-ene

Traditional Name

(7E)-tetradec-7-ene

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(\[H])CCCCCC

InChI Identifier

InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/b14-13+

InChI Key

UBDIXSAEHLOROW-BUHFOSPRSA-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
Porophyllum gracile	Plant	KNApSAcK
Porophyllum ruderale	Plant	KNApSAcK

Chemical Taxonomy

Description

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

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	6.94	ALOGPS
logP	6.33	ChemAxon
logS	-6.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	67.33 m³·mol⁻¹	ChemAxon
Polarizability	28.14 Å³	ChemAxon
Number of Rings	0	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

HMDB0061833

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364651

PDB ID

Not Available

ChEBI ID

88616

Good Scents ID

Not Available

References

General References

Aschmann SM, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with E-7-tetradecene, 2-methyl-1-tridecene and the C(7)-C(14) 1-alkenes at 295 +/- 1 K. Phys Chem Chem Phys. 2008 Jul 28;10(28):4159-64. doi: 10.1039/b803527j. Epub 2008 Jun 2. [PubMed:18612520 ]

Showing NP-Card for 7-Tetradecene (NP0078261)

MOL for NP0078261 (7-Tetradecene)

3D MOL for NP0078261 (7-Tetradecene)

3D SDF for NP0078261 (7-Tetradecene)

3D-SDF for NP0078261 (7-Tetradecene)

PDB for NP0078261 (7-Tetradecene)

3D PDB for NP0078261 (7-Tetradecene)

SMILES for NP0078261 (7-Tetradecene)

INCHI for NP0078261 (7-Tetradecene)

Structure for NP0078261 (7-Tetradecene)

3D Structure for NP0078261 (7-Tetradecene)