NP-MRD: Showing NP-Card for ethyl hexadec-9-enoate (NP0242662)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 03:01:54 UTC

Updated at

2022-09-07 03:01:55 UTC

NP-MRD ID

NP0242662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl hexadec-9-enoate

Description

(Z)-ethyl hexadec-9-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. ethyl hexadec-9-enoate is found in Nelumbo nucifera and Vitex negundo. Based on a literature review very few articles have been published on (Z)-ethyl hexadec-9-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.7044   -1.3454   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743   -0.3312    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3581    0.1498    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026    0.8236    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    0.0719   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -1.0758   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -0.5870    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.7833   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -0.3146    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    0.6637   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    1.0849    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    2.0660   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    2.5554    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    1.4100    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095    0.7268   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -0.4209   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103   -1.5383    0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104   -0.2934   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -1.3269   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9150   -2.5413   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5308   -2.1111   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7923   -1.9431   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163   -0.8753   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2712    0.5882    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3172   -0.6813    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    0.9028    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136   -0.6579    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394    1.7297   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    1.3391    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003   -0.2886   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697    0.7991   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -1.8717    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -1.5214   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015   -0.0668    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -1.3078   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    0.2628    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -1.1556    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.1611   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    1.5714   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.2054    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.5579    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    1.6214   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    2.9517   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    3.2141   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    3.1750    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.7304    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    1.8535    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    0.3190   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    1.4882   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2144   -1.6219    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1516   -0.9161   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -3.2186   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293   -2.1660   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8648   -3.0617   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END


  Mrv1652309072205012D          

 20 19  0  0  0  0            999 V2000
   -1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    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
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  6  1  4  0  0  0
  7  8  2  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC=CCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3

> <INCHI_KEY>
JELGPLUONQGOHF-UHFFFAOYSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.468

> <EXACT_MASS>
282.255880335

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50410393706606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl hexadec-9-enoate

> <JCHEM_LOGP>
6.397363131666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017807

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
87.71789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.763   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.429   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.096   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.238   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.572   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      18.576   6.105   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Value	Source
(Z)-Ethyl hexadec-9-enoic acid	Generator

Chemical Formula

C₁₈H₃₄O₂

Average Mass

282.4680 Da

Monoisotopic Mass

282.25588 Da

IUPAC Name

ethyl hexadec-9-enoate

Traditional Name

ethyl hexadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCC=CCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3

InChI Key

JELGPLUONQGOHF-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, 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

Species Name	Source	Reference
Nelumbo nucifera	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.4	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	87.72 m³·mol⁻¹	ChemAxon
Polarizability	37.5 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

83125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl hexadec-9-enoate (NP0242662)

MOL for NP0242662 (ethyl hexadec-9-enoate)

3D MOL for NP0242662 (ethyl hexadec-9-enoate)

3D SDF for NP0242662 (ethyl hexadec-9-enoate)

3D-SDF for NP0242662 (ethyl hexadec-9-enoate)

PDB for NP0242662 (ethyl hexadec-9-enoate)

3D PDB for NP0242662 (ethyl hexadec-9-enoate)

SMILES for NP0242662 (ethyl hexadec-9-enoate)

INCHI for NP0242662 (ethyl hexadec-9-enoate)

Structure for NP0242662 (ethyl hexadec-9-enoate)

3D Structure for NP0242662 (ethyl hexadec-9-enoate)