NP-MRD: Showing NP-Card for ethyl 9,9-dimethoxynonanoate (NP0238452)

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Record Information

Version

2.0

Created at

2022-09-06 21:51:07 UTC

Updated at

2022-09-06 21:51:07 UTC

NP-MRD ID

NP0238452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 9,9-dimethoxynonanoate

Description

Ethyl 9,9-dimethoxynonanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. ethyl 9,9-dimethoxynonanoate is found in Mycoleptodonoides aitchisonii. Based on a literature review very few articles have been published on ethyl 9,9-dimethoxynonanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 42  0  0  0  0  0  0  0  0999 V2000
    7.2538   -0.1404    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    0.0082   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -0.4818   -0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    0.0287    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    0.9438    1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081   -0.4936   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    0.2316    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -0.3389    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    0.3360    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -0.3148    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    0.3234    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.2616    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.0160   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    1.3550   -0.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    1.8072   -1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -0.4834   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -1.3711   -2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279    0.6642    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -0.2374    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -1.0942    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -0.5595   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    1.0729   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -1.5680    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -0.2999   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    1.3270    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    0.0225    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.1369   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -1.4126    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    1.4162    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.1403    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.2663   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -1.3787    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    0.2907    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    1.4178    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.2258    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853   -1.3517    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -0.4653   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118    1.3188   -2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    2.8838   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    1.7215   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931   -0.9152   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -2.3225   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193   -1.6256   -2.4197 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  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
 13 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
M  END

  Mrv1652309062223512D          

 17 16  0  0  0  0            999 V2000
   -0.1657   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -7.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -6.1602    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  2  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  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O4/c1-4-17-12(14)10-8-6-5-7-9-11-13(15-2)16-3/h13H,4-11H2,1-3H3

> <INCHI_KEY>
BAMLTIKVPSRAJD-UHFFFAOYSA-N

> <FORMULA>
C13H26O4

> <MOLECULAR_WEIGHT>
246.347

> <EXACT_MASS>
246.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.722169921568643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 9,9-dimethoxynonanoate

> <JCHEM_LOGP>
2.903953116333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993548947015301

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
66.96570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 9,9-dimethoxynonanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -0.309 -11.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.146 -10.995   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310 -12.003   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.765 -11.499   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.056  -9.987   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.929 -12.507   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.384 -12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.549 -13.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.004 -12.507   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.168 -13.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.623 -13.011   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.787 -14.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.242 -13.515   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.406 -14.524   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.862 -14.019   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.533 -12.003   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.989 -11.499   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 9,9-dimethoxynonanoic acid	Generator

Chemical Formula

C₁₃H₂₆O₄

Average Mass

246.3470 Da

Monoisotopic Mass

246.18311 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCCCCCCC(OC)OC

InChI Identifier

InChI=1S/C13H26O4/c1-4-17-12(14)10-8-6-5-7-9-11-13(15-2)16-3/h13H,4-11H2,1-3H3

InChI Key

BAMLTIKVPSRAJD-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
Mycoleptodonoides aitchisonii	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
Acetal
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

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

78434953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129727304

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 9,9-dimethoxynonanoate (NP0238452)

MOL for NP0238452 (ethyl 9,9-dimethoxynonanoate)

3D MOL for NP0238452 (ethyl 9,9-dimethoxynonanoate)

3D SDF for NP0238452 (ethyl 9,9-dimethoxynonanoate)

3D-SDF for NP0238452 (ethyl 9,9-dimethoxynonanoate)

PDB for NP0238452 (ethyl 9,9-dimethoxynonanoate)

3D PDB for NP0238452 (ethyl 9,9-dimethoxynonanoate)

SMILES for NP0238452 (ethyl 9,9-dimethoxynonanoate)

INCHI for NP0238452 (ethyl 9,9-dimethoxynonanoate)

Structure for NP0238452 (ethyl 9,9-dimethoxynonanoate)

3D Structure for NP0238452 (ethyl 9,9-dimethoxynonanoate)