NP-MRD: Showing NP-Card for 3-(methoxycarbonyl)-2-tetradecylpentanedioic acid (NP0171435)

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Record Information

Version

2.0

Created at

2022-09-03 07:56:58 UTC

Updated at

2022-09-03 07:56:58 UTC

NP-MRD ID

NP0171435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(methoxycarbonyl)-2-tetradecylpentanedioic acid

Description

3-(Methoxycarbonyl)-2-tetradecylpentanedioic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 3-(Methoxycarbonyl)-2-tetradecylpentanedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520172D          

 27 26  0  0  0  0            999 V2000
    9.1429    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624    4.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195    4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9819    4.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7390    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1585    4.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8210    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5780    4.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2405    5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9975    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6600    5.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4171    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0795    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8366    5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4990    5.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2561    5.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9185    6.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3507    4.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9312    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2688    4.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6883    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7829    3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9849    6.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6473    7.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2278    6.9094    0.0000 O   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
 13 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  2  0  0  0  0
 18 20  1  0  0  0  0
 16 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
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
   -8.5166   -1.3805   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856   -0.2702   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    0.6011   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -0.2154   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    0.6473    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -0.2047    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    0.5677    2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    1.6981    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181    1.2388    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.2569    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.7959    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.2485    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -0.7073    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    0.4614    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.1595   -0.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2921   -0.0140   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.4652   -2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    0.3507   -3.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -0.8213   -0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0168   -1.2668   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -2.0056   -2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -2.4957   -2.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -2.2029   -3.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -0.1669    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788   -0.6442    1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    0.9952    0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341    1.7181    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666   -2.2817   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7509   -1.0059    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4589   -1.6853   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7312    0.3171   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176   -0.7630   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6151    1.0363   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5700    1.3898   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -0.6509   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622   -1.0709    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    1.3950   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260    1.1348    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113   -0.9699    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -0.7238    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.1316    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.9714    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    2.4929    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    2.2076    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494    0.7975   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    2.1274   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -0.6789    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.0212   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    1.0942    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    1.7492    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.2120    2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -1.1092    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.4973    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -1.2155    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    1.0212    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.1578   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    1.1572   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    0.9712   -3.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -1.7170    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8471   -1.9058   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -0.3734   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705   -2.9065   -3.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    2.6732    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    2.0007    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5494    1.1251    2.1961 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  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  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 19 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 19 59  1  1
 20 60  1  0
 20 61  1  0
 23 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 18 58  1  0
M  END


  Mrv1533004231520172D          

 27 26  0  0  0  0            999 V2000
    9.1429    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624    4.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195    4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9819    4.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7390    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1585    4.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8210    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5780    4.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2405    5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9975    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6600    5.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4171    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0795    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8366    5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4990    5.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2561    5.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9185    6.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3507    4.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9312    4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2688    4.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6883    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7829    3.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9849    6.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6473    7.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2278    6.9094    0.0000 O   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
 13 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  2  0  0  0  0
 18 20  1  0  0  0  0
 16 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
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(C(CC(O)=O)C(=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20(24)25)18(16-19(22)23)21(26)27-2/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
MZWQZYDNVSKPPF-UHFFFAOYSA-N

> <FORMULA>
C21H38O6

> <MOLECULAR_WEIGHT>
386.529

> <EXACT_MASS>
386.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.94758002535667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methoxycarbonyl)-2-tetradecylpentanedioic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.737103190333333

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.618521152873159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9304555832670665

> <JCHEM_PKA_STRONGEST_BASIC>
-7.077586145084338

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
103.53449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methoxycarbonyl)-2-tetradecylpentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      17.067   8.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.717   8.920   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.130   8.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.366   9.226   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.780   8.614   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.016   9.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.429   8.920   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.666   9.838   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.079   9.226   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.316  10.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.729   9.532   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.965  10.450   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.379   9.838   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.615  10.756   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.028  10.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.265  11.062   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.678  10.450   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      40.915  11.368   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.855   8.920   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      37.205   8.614   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      35.968   7.696   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      38.618   8.002   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      38.795   6.472   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.438  12.286   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      36.675  13.204   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      34.025  12.898   0.000  0.00  0.00           O+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   25                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   15   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
3-(Methoxycarbonyl)-2-tetradecylpentanedioate	Generator

Chemical Formula

C₂₁H₃₈O₆

Average Mass

386.5290 Da

Monoisotopic Mass

386.26684 Da

IUPAC Name

3-(methoxycarbonyl)-2-tetradecylpentanedioic acid

Traditional Name

3-(methoxycarbonyl)-2-tetradecylpentanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(C(CC(O)=O)C(=O)OC)C(O)=O

InChI Identifier

InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20(24)25)18(16-19(22)23)21(26)27-2/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)

InChI Key

MZWQZYDNVSKPPF-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Methyl ester
Carboxylic acid ester
Carboxylic acid
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	4.68	ALOGPS
logP	5.74	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	103.53 m³·mol⁻¹	ChemAxon
Polarizability	45.95 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(methoxycarbonyl)-2-tetradecylpentanedioic acid (NP0171435)

MOL for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)

3D MOL for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)

3D SDF for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)

3D-SDF for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)

PDB for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)

3D PDB for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)

SMILES for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)

INCHI for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)

Structure for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)

3D Structure for NP0171435 (3-(methoxycarbonyl)-2-tetradecylpentanedioic acid)