NP-MRD: Showing NP-Card for n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid (NP0278811)

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Record Information

Version

2.0

Created at

2022-09-09 03:58:31 UTC

Updated at

2022-09-09 03:58:31 UTC

NP-MRD ID

NP0278811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid

Description

N-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid is found in Lyngbya semiplena. N-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517252D          

 29 28  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    2.7474    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
  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
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 74 73  0  0  0  0  0  0  0  0999 V2000
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    5.9622   -2.9004   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658   -2.6552    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -1.3260    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5031    0.2917   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3464    0.2554    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -1.0358   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -0.7993   -1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579   -1.7588    0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784   -2.2386   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1524   -1.0905   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0296   -1.5640   -2.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1778   -2.2917   -2.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0208   -2.7364   -3.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4944   -2.5677   -1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1398    1.1948    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    2.3060   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    1.1951   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    4.1242   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    3.4636   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    4.3372   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.5852   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    2.0841    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    3.8373    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    4.4377    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    3.3012    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    1.4182    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    2.5617    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    3.7820    2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    2.4204    3.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.2526    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    0.5673    4.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -0.0595    4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.3404    3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.2973    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    1.3171    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -0.0554    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -0.0849   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217   -1.9903    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0360   -3.8449   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 17 18  1  0
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 21 23  1  0
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  1 30  1  0
  1 31  1  0
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  2 33  1  0
  2 34  1  0
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  3 36  1  0
  4 37  1  0
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  5 40  1  0
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 28 74  1  0
M  END


  Mrv1533004191517252D          

 29 28  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    2.7474    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
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  2  0  0  0  0
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 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)

> <INCHI_KEY>
QXKJTHBWYQHGEY-UHFFFAOYSA-N

> <FORMULA>
C25H45NO3

> <MOLECULAR_WEIGHT>
407.639

> <EXACT_MASS>
407.339944313

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.97889346855434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methylicosa-2,6-dienamido)ethyl acetate

> <ALOGPS_LOGP>
7.93

> <JCHEM_LOGP>
7.234066610333334

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.791428052271574

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1809479905461836

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
124.21729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylicosa-2,6-dienamido)ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.889   5.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.223   8.978   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      35.556   6.668   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      36.890   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.224   6.668   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      39.557   7.438   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      40.891   6.668   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      42.225   7.438   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      40.891   5.128   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(Acetyloxy)ethyl]-2-methylicosa-2,6-dienimidate	Generator

Chemical Formula

C₂₅H₄₅NO₃

Average Mass

407.6390 Da

Monoisotopic Mass

407.33994 Da

IUPAC Name

2-(2-methylicosa-2,6-dienamido)ethyl acetate

Traditional Name

2-(2-methylicosa-2,6-dienamido)ethyl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCOC(C)=O

InChI Identifier

InChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)

InChI Key

QXKJTHBWYQHGEY-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
Lyngbya semiplena	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboximidic acid
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	7.93	ALOGPS
logP	7.23	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	15.79	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	124.22 m³·mol⁻¹	ChemAxon
Polarizability	52.98 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

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

85147384

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid (NP0278811)

MOL for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)

3D MOL for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)

3D SDF for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)

3D-SDF for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)

PDB for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)

3D PDB for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)

SMILES for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)

INCHI for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)

Structure for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)

3D Structure for NP0278811 (n-[2-(acetyloxy)ethyl]-2-methylicosa-2,6-dienimidic acid)