NP-MRD: Showing NP-Card for 2-methylpropyl octanoate (NP0282192)

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Record Information

Version

2.0

Created at

2022-09-09 08:56:09 UTC

Updated at

2022-09-09 08:56:09 UTC

NP-MRD ID

NP0282192

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methylpropyl octanoate

Description

Isobutyl octanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-methylpropyl octanoate is found in Bothriochloa bladhii. Isobutyl octanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

79582
  Mrv0541 12191220582D          

 38 37  0  0  0  0            999 V2000
    7.3659    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3065    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END

     RDKit          3D

 38 37  0  0  0  0  0  0  0  0999 V2000
    5.6705    0.8164    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -0.3330   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.7527    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.3751    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.0548    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -1.1991   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -1.6434    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.5164    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.4121    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.4701   -1.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    0.5415   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    0.5082   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -0.8623   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598    1.6130   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    1.7947    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    0.6586    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    0.7416    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -1.2036    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -0.0514   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -1.1513    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -1.5704   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.7415   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    1.2297    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    0.8508    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -0.3645    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -2.0661   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -0.9416   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -1.9748    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -2.4710   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    0.4680   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.5371   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.5907    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809   -0.8686   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -1.5845   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -1.2885    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    1.5982   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351    2.5650    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    1.4605    0.7703 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

79582
  Mrv0541 12191220582D          

 38 37  0  0  0  0            999 V2000
    7.3659    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3065    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

> <INCHI_KEY>
CFQRBRGFNFRMBD-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.446533848995117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl octanoate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.090230689666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033294936704972

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.7889

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 79582                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0      13.750   0.385   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.416  -1.925   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.749  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.417   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.083  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.751  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.417   1.925   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       9.029   1.116   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.801   1.116   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.468  -1.116   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.695  -1.116   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.135  -1.116   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.362  -1.116   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       6.361   1.116   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       5.134   1.116   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      11.696   1.116   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      10.469   1.116   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.800  -1.116   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.028  -1.116   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      17.244   0.862   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      14.470  -1.116   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      15.697  -1.116   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.557   1.212   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.603  -0.442   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      17.273  -1.212   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      18.578  -0.862   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      18.228   0.442   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      17.372   1.925   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      16.417   2.880   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      15.462   1.925   0.000  0.00  0.00           H+0
CONECT    1   10   11                                                       
CONECT    2   11                                                            
CONECT    3    4    5   15   16                                             
CONECT    4    3    6   17   18                                             
CONECT    5    3    7   19   20                                             
CONECT    6    4    8   21   22                                             
CONECT    7    5   11   23   24                                             
CONECT    8    6   12   25   26                                             
CONECT    9   10   13   14   27                                             
CONECT   10    1    9   28   29                                             
CONECT   11    1    2    7                                                  
CONECT   12    8   30   31   32                                             
CONECT   13    9   33   34   35                                             
CONECT   14    9   36   37   38                                             
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   10                                                            
CONECT   30   12                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

View in JSmol

Synonyms

Value	Source
Isobutyl octanoic acid	Generator
2-Methylpropyl octanoic acid	Generator
Isobutyl caprylic acid	Generator

Chemical Formula

C₁₂H₂₄O₂

Average Mass

200.3178 Da

Monoisotopic Mass

200.17763 Da

IUPAC Name

2-methylpropyl octanoate

Traditional Name

2-methylpropyl octanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

InChI Key

CFQRBRGFNFRMBD-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
Bothriochloa bladhii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
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	4.53	ALOGPS
logP	4.09	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	58.79 m³·mol⁻¹	ChemAxon
Polarizability	25.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059868

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

79582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methylpropyl octanoate (NP0282192)

MOL for NP0282192 (2-methylpropyl octanoate)

3D MOL for NP0282192 (2-methylpropyl octanoate)

3D SDF for NP0282192 (2-methylpropyl octanoate)

3D-SDF for NP0282192 (2-methylpropyl octanoate)

PDB for NP0282192 (2-methylpropyl octanoate)

3D PDB for NP0282192 (2-methylpropyl octanoate)

SMILES for NP0282192 (2-methylpropyl octanoate)

INCHI for NP0282192 (2-methylpropyl octanoate)

Structure for NP0282192 (2-methylpropyl octanoate)

3D Structure for NP0282192 (2-methylpropyl octanoate)