NP-MRD: Showing NP-Card for 1,11-dimethyl undecanedioate (NP0234403)

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Record Information

Version

2.0

Created at

2022-09-06 16:25:25 UTC

Updated at

2022-09-06 16:25:25 UTC

NP-MRD ID

NP0234403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,11-dimethyl undecanedioate

Description

1,11-Dimethyl undecanedioate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. 1,11-dimethyl undecanedioate is found in Typha angustifolia. 1,11-Dimethyl undecanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 40  0  0  0  0  0  0  0  0999 V2000
    6.9478   -0.0725   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939   -0.1182   -0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -0.6270   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -1.0372   -2.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.7033   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -0.1660    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.1784    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    0.5097    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.1849    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    1.0549    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296    0.9145    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440    1.7927    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    1.4986   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    0.1410   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -0.6347    0.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -0.3360   -1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -1.6465   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    0.7338   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    0.2176   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -1.0133   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -1.7171   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -0.0212   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -0.8009    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970    0.8525    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -1.2758    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.2141    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.3632    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    1.6430    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    0.2417   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.8643    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    2.0737   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.6999   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.2532    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -0.1324    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    2.8425    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    1.7107    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    1.6607   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    2.2281   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187   -1.5389   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616   -2.0415   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -2.3117   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  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  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 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
 13 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
M  END


  Mrv1533004171519552D          

 17 16  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3

> <INCHI_KEY>
LADJFIHHYMBJHB-UHFFFAOYSA-N

> <FORMULA>
C13H24O4

> <MOLECULAR_WEIGHT>
244.331

> <EXACT_MASS>
244.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.086136142681642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,11-dimethyl undecanedioate

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.005285799666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.722950618005055

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
65.2822

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,11-dimethyl undecanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.860   8.002   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.194  10.312   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      28.530  10.312   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      29.864   8.002   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
1,11-Dimethyl undecanedioic acid	Generator
Dimethyl undecanedioic acid	Generator

Chemical Formula

C₁₃H₂₄O₄

Average Mass

244.3310 Da

Monoisotopic Mass

244.16746 Da

IUPAC Name

1,11-dimethyl undecanedioate

Traditional Name

1,11-dimethyl undecanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3

InChI Key

LADJFIHHYMBJHB-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
Typha angustifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
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	3.52	ALOGPS
logP	3.01	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	65.28 m³·mol⁻¹	ChemAxon
Polarizability	29.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

78321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,11-dimethyl undecanedioate (NP0234403)

MOL for NP0234403 (1,11-dimethyl undecanedioate)

3D MOL for NP0234403 (1,11-dimethyl undecanedioate)

3D SDF for NP0234403 (1,11-dimethyl undecanedioate)

3D-SDF for NP0234403 (1,11-dimethyl undecanedioate)

PDB for NP0234403 (1,11-dimethyl undecanedioate)

3D PDB for NP0234403 (1,11-dimethyl undecanedioate)

SMILES for NP0234403 (1,11-dimethyl undecanedioate)

INCHI for NP0234403 (1,11-dimethyl undecanedioate)

Structure for NP0234403 (1,11-dimethyl undecanedioate)

3D Structure for NP0234403 (1,11-dimethyl undecanedioate)