NP-MRD: Showing NP-Card for n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid (NP0210913)

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Record Information

Version

2.0

Created at

2022-09-05 08:56:51 UTC

Updated at

2022-09-05 08:56:52 UTC

NP-MRD ID

NP0210913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid

Description

N-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. N-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502412D          

 27 26  0  0  0  0            999 V2000
    5.8559    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    3.3809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.6184    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  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
   -1.4263    4.0424   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    2.6809   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    2.2258    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    3.0523    1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.7521    1.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4382    0.1691    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    0.7692    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    0.2464    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -0.1698    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869   -0.6685   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3511   -0.2431    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4340    0.9834    1.4709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.8212   -0.9002   -0.4190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.1849    0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2755    0.8013    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.3712    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -1.0426    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -1.1827    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -1.2891   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145   -1.4244   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650   -0.4680   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3977   -0.5810   -0.9320 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1119    1.1670   -0.4131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -1.2203    0.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -1.9844   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -3.4536   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -1.3760   -1.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    4.5879   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    4.1759   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    4.5441   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    0.5339    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    0.4990   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.9290    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.5837    2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    1.8745    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1547   -1.4293   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.6010   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    1.9250    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.7994    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    0.9944    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.6349   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -1.7070    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.3796    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247   -1.2842   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939   -2.4508   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703   -0.7440    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -1.7843    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -3.7838   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -3.7835   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -3.9207   -0.1038 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  3  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  3  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  1
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  0
 14 37  1  6
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv1533004251502412D          

 27 26  0  0  0  0            999 V2000
    5.8559    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    3.3809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.6184    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  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CCC#CC=C(Cl)Cl)C(CCCC#CCC(Cl)Cl)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23Cl4NO3/c1-14(25)24-16(11-7-3-4-8-12-17(20)21)15(19(26)27-2)10-6-5-9-13-18(22)23/h13,15-17H,3,6-7,10-12H2,1-2H3,(H,24,25)

> <INCHI_KEY>
PDKKGHRWYLPGPS-UHFFFAOYSA-N

> <FORMULA>
C19H23Cl4NO3

> <MOLECULAR_WEIGHT>
455.2

> <EXACT_MASS>
453.0432044

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.976401907766935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-3-acetamidodec-7-ynoate

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.9597139519999995

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45732011333805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2314025164469005

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
123.75369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-3-acetamidodec-7-ynoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      10.931   0.151   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.263   5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.929   6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.929   7.851   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       1.595   8.621   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       4.263   8.621   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.599   5.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.267   5.541   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      21.600   6.311   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      20.267   4.001   0.000  0.00  0.00          Cl+0
HETATM   24  N   UNK     0      10.931   6.311   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.597   7.081   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.597   8.621   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   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
N-[10,10-Dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidate	Generator

Chemical Formula

C₁₉H₂₃Cl₄NO₃

Average Mass

455.2000 Da

Monoisotopic Mass

453.04320 Da

IUPAC Name

methyl 10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-3-acetamidodec-7-ynoate

Traditional Name

methyl 10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-3-acetamidodec-7-ynoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCC#CC=C(Cl)Cl)C(CCCC#CCC(Cl)Cl)NC(C)=O

InChI Identifier

InChI=1S/C19H23Cl4NO3/c1-14(25)24-16(11-7-3-4-8-12-17(20)21)15(19(26)27-2)10-6-5-9-13-18(22)23/h13,15-17H,3,6-7,10-12H2,1-2H3,(H,24,25)

InChI Key

PDKKGHRWYLPGPS-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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Fatty acid ester
Fatty acyl
Acetamide
Methyl ester
Carboxamide group
Carboxylic acid ester
Ketene acetal or derivatives
Secondary carboxylic acid amide
Chloroalkene
Monocarboxylic acid or derivatives
Haloalkene
Vinyl chloride
Vinyl halide
Organochloride
Organohalogen compound
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Alkyl halide
Organic nitrogen 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	4.84	ALOGPS
logP	4.96	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-1.2	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	14	ChemAxon
Refractivity	123.75 m³·mol⁻¹	ChemAxon
Polarizability	45.98 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

11270993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid (NP0210913)

MOL for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)

3D MOL for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)

3D SDF for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)

3D-SDF for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)

PDB for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)

3D PDB for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)

SMILES for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)

INCHI for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)

Structure for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)

3D Structure for NP0210913 (n-[10,10-dichloro-2-(6,6-dichlorohex-5-en-3-yn-1-yl)-1-methoxy-1-oxodec-7-yn-3-yl]ethanimidic acid)