Np mrd loader

Showing NP-Card for Randilongin (NP0334988)

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Record Information
Version2.0
Created at2024-09-10 23:23:00 UTC
Updated at2024-09-10 23:23:01 UTC
NP-MRD IDNP0334988
Secondary Accession NumbersNone
Natural Product Identification
Common NameRandilongin
DescriptionRandilongin belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Randilongin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334988 (Randilongin)


  Mrv0541 05061310572D          

 44 44  0  0  0  0            999 V2000
  -13.5749   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   23.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   22.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37 34  2  0  0  0  0
 38 31  1  0  0  0  0
 39 32  2  0  0  0  0
 39 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  2  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  2  0  0  0  0
 44 38  1  0  0  0  0
 44 41  1  0  0  0  0
M  END
Download

3D MOL for NP0334988 (Randilongin)

Download
3D SDF for NP0334988 (Randilongin)

  Mrv0541 05061310572D          

 44 44  0  0  0  0            999 V2000
  -13.5749   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   23.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   22.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37 34  2  0  0  0  0
 38 31  1  0  0  0  0
 39 32  2  0  0  0  0
 39 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  2  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  2  0  0  0  0
 44 38  1  0  0  0  0
 44 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+

> <INCHI_KEY>
ZREKAWAROKJCRC-NFSLGCCLSA-N

> <FORMULA>
C41H72O3

> <MOLECULAR_WEIGHT>
613.0086

> <EXACT_MASS>
612.54814617

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
84.91760362978006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
11.11

> <JCHEM_LOGP>
15.983569962333334

> <ALOGPS_LOGS>
-7.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398661260312757

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9547309780583015

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
192.51149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334988 (Randilongin)
Download
PDB for NP0334988 (Randilongin)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -25.340  42.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -24.006  41.580   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.673  42.350   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.339  41.580   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005  42.350   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.672  41.580   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.338  42.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004  41.580   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.671  42.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337  41.580   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  42.350   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  41.580   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336  42.350   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  41.580   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  42.350   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  41.580   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  42.350   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  41.580   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  42.350   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  41.580   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  42.350   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  41.580   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  42.350   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  41.580   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  42.350   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  41.580   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  42.350   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  41.580   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  42.350   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  41.580   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  42.350   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006  41.580   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.673  43.890   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339  41.580   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.340  42.350   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.006  44.660   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005  42.350   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004  41.580   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.673  42.350   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.340  43.890   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.672  41.580   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      26.674  44.660   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      18.672  40.040   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.338  42.350   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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   38                                                       
CONECT   32   35   39                                                       
CONECT   33   36   39                                                       
CONECT   34   37   39                                                       
CONECT   35   32   40                                                       
CONECT   36   33   40                                                       
CONECT   37   34   41                                                       
CONECT   38   31   44                                                       
CONECT   39   32   33   34                                                  
CONECT   40   35   36   42                                                  
CONECT   41   37   43   44                                                  
CONECT   42   40                                                            
CONECT   43   41                                                            
CONECT   44   38   41                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

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3D PDB for NP0334988 (Randilongin)
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SMILES for NP0334988 (Randilongin)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C=C1
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INCHI for NP0334988 (Randilongin)
InChI=1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+
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Synonyms
ValueSource
Dotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC41H72O3
Average Mass613.0086 Da
Monoisotopic Mass612.54815 Da
IUPAC Namedotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Namedotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+
InChI KeyZREKAWAROKJCRC-NFSLGCCLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamic acids and derivatives  
Sub ClassHydroxycinnamic acids and derivatives  
Direct ParentCoumaric acid esters  
Alternative Parents
Substituents
  • Coumaric acid ester
    • 

  • Coumaric acid or derivatives
    • 

  • Fatty alcohol ester
    • 

  • Cinnamic acid ester
    • 

  • Styrene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP11.11ALOGPS
logP15.98ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity192.51 m³·mol⁻¹ChemAxon
Polarizability84.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039232  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018765  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15625635  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available