NP-MRD: Showing NP-Card for n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid (NP0201573)

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Record Information

Version

2.0

Created at

2022-09-04 20:39:01 UTC

Updated at

2022-09-04 20:39:01 UTC

NP-MRD ID

NP0201573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid

Description

N-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.6901    1.3920   -1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4474    1.0205   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639    0.7847    0.2369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2615    2.0887   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -0.3357   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.7071   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -1.1583    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -1.5184    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.3914    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -0.8461    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -1.9893   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -2.4108   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -1.2675   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.7089   -1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.8280    0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    0.2954    0.1986 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5281   -0.1064   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    0.9466   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.1215   -0.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377    0.6441   -2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    1.5902   -2.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    0.6277    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229    1.5596    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -0.1337    2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    0.1526    3.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8248    0.4722   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560    2.0851   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6903    1.9050   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8220    1.7830    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687    0.0756    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    0.5353    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    2.3809    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709    2.9324   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    2.0244   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824   -1.1956   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    0.0033   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773   -1.5262   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.1415   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -0.3547    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -2.0392    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -2.3061    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -1.9844    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    0.4283    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -0.0705   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.0057    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -1.0957    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -2.8985   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -1.6929   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460   -3.2676   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -2.8001    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.1867   -2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    1.1518   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044   -0.9613   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -0.4691   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704    1.4595   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    1.4391   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567    2.6375   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -0.6707    4.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837    1.0900    3.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    0.3256    4.6960 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
  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
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  1
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  6
 17 53  1  0
 17 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
M  END


  Mrv1652309042222392D          

 25 24  0  0  0  0            999 V2000
    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
    4.9500    2.0329    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
    9.9513    3.2704    0.0000 C   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
   11.3802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    5.3329    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
  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
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCC(O)=NC(CC(=O)OC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO5/c1-5-15(2)12-10-8-6-7-9-11-13-17(21)20-16(19(23)25-4)14-18(22)24-3/h15-16H,5-14H2,1-4H3,(H,20,21)

> <INCHI_KEY>
XSWVXEKKEXEEKJ-UHFFFAOYSA-N

> <FORMULA>
C19H35NO5

> <MOLECULAR_WEIGHT>
357.491

> <EXACT_MASS>
357.251523231

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80190252123842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid

> <JCHEM_LOGP>
4.698388545666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.839207389117807

> <JCHEM_PKA_STRONGEST_BASIC>
1.1848602904932772

> <JCHEM_POLAR_SURFACE_AREA>
85.19000000000001

> <JCHEM_REFRACTIVITY>
96.62089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.243   7.645   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      22.577   5.335   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.578   7.645   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      27.912   5.335   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      29.245   6.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.910   7.645   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.244   8.415   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      22.577   8.415   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.577   9.955   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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
N-(1,4-Dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidate	Generator

Chemical Formula

C₁₉H₃₅NO₅

Average Mass

357.4910 Da

Monoisotopic Mass

357.25152 Da

IUPAC Name

N-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid

Traditional Name

N-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCC(O)=NC(CC(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C19H35NO5/c1-5-15(2)12-10-8-6-7-9-11-13-17(21)20-16(19(23)25-4)14-18(22)24-3/h15-16H,5-14H2,1-4H3,(H,20,21)

InChI Key

XSWVXEKKEXEEKJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Methyl ester
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	4.7	ChemAxon
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	1.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.19 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	96.62 m³·mol⁻¹	ChemAxon
Polarizability	41.8 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

162925651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid (NP0201573)

MOL for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)

3D MOL for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)

3D SDF for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)

3D-SDF for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)

PDB for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)

3D PDB for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)

SMILES for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)

INCHI for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)

Structure for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)

3D Structure for NP0201573 (n-(1,4-dimethoxy-1,4-dioxobutan-2-yl)-10-methyldodecanimidic acid)