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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:01 UTC

Update Date

2023-02-21 17:21:27 UTC

HMDB ID

HMDB0031984

Secondary Accession Numbers

HMDB31984

Metabolite Identification

Common Name

2,5-Dimethoxy-4-(2-propenyl)phenol

Description

2,5-Dimethoxy-4-(2-propenyl)phenol, also known as 4-allyl-2,5-dimethoxyphenol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 2,5-Dimethoxy-4-(2-propenyl)phenol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031984
     RDKit          3D
2,5-Dimethoxy-4-(2-propenyl)phenol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.3623    2.8559   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    1.5550   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    1.0733    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.1929    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    0.7721    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -0.0339    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.4451   -0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.7809    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -1.3626   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -2.1368   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -1.8941   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -1.1115    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.6119    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.9029   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    3.5342    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    3.2217   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    0.8521   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.4191    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    1.9082    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    1.7971    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    2.0061    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    1.8806    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    2.4611   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -3.0799   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.9200   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -3.1986   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -2.9076   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -3.5956    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END


  Mrv0541 05061306172D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031984

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(OC)C=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-4-5-8-6-11(14-3)9(12)7-10(8)13-2/h4,6-7,12H,1,5H2,2-3H3

> <INCHI_KEY>
WPWFNFQROATLTG-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.697733970493715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethoxy-4-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4529086959999997

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.849585665156784

> <JCHEM_PKA_STRONGEST_BASIC>
-4.553731116846503

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
55.25260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethoxy-4-(prop-2-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031984
     RDKit          3D
2,5-Dimethoxy-4-(2-propenyl)phenol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.3623    2.8559   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    1.5550   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    1.0733    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.1929    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    0.7721    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -0.0339    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.4451   -0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.7809    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -1.3626   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -2.1368   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -1.8941   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -1.1115    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.6119    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.9029   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    3.5342    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    3.2217   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    0.8521   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.4191    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    1.9082    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    1.7971    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    2.0061    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    1.8806    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    2.4611   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -3.0799   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.9200   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -3.1986   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -2.9076   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -3.5956    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END

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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    8   11                                                       
CONECT    7    9   10                                                       
CONECT    8    5    6   10                                                  
CONECT    9    7   11   12                                                  
CONECT   10    7    8   13                                                  
CONECT   11    6    9   14                                                  
CONECT   12    9                                                            
CONECT   13    2   10                                                       
CONECT   14    3   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0031984
HETATM    1  C1  UNL     1      -2.362   2.856  -0.463  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.270   1.555  -0.252  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.494   1.073   0.934  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.360   0.193   0.481  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.898   0.772   0.466  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.935  -0.034   0.039  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.240   0.445  -0.015  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.485   1.781   0.378  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.722  -1.363  -0.356  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.797  -2.137  -0.777  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.449  -1.894  -0.323  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.584  -1.112   0.096  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.873  -1.612   0.142  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.250  -2.903  -0.212  1.00  0.00           C  
HETATM   15  H1  UNL     1      -1.882   3.534   0.217  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.911   3.222  -1.305  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.736   0.852  -0.909  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.171   0.419   1.521  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.142   1.908   1.543  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.045   1.797   0.772  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.975   2.006   1.341  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.604   1.881   0.508  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.099   2.461  -0.413  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.623  -3.080  -1.054  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.309  -2.920  -0.632  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.855  -3.199  -1.198  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.373  -2.908  -0.310  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.917  -3.596   0.579  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5    5   12
CONECT    5    6   20
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   21   22   23
CONECT    9   10   11
CONECT   10   24
CONECT   11   12   12   25
CONECT   12   13
CONECT   13   14
CONECT   14   26   27   28
END

HMDB0031984
     RDKit          3D
2,5-Dimethoxy-4-(2-propenyl)phenol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.3623    2.8559   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    1.5550   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    1.0733    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.1929    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    0.7721    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -0.0339    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.4451   -0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.7809    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -1.3626   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -2.1368   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -1.8941   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -1.1115    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.6119    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.9029   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    3.5342    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    3.2217   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    0.8521   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.4191    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    1.9082    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    1.7971    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    2.0061    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    1.8806    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    2.4611   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -3.0799   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.9200   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -3.1986   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -2.9076   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -3.5956    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5-Dimethoxy-4-(2-propenyl)phenol, 9ci	HMDB
4-Allyl-2,5-dimethoxyphenol	HMDB

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

2,5-dimethoxy-4-(prop-2-en-1-yl)phenol

Traditional Name

2,5-dimethoxy-4-(prop-2-en-1-yl)phenol

CAS Registry Number

90377-06-3

SMILES

COC1=CC(O)=C(OC)C=C1CC=C

InChI Identifier

InChI=1S/C11H14O3/c1-4-5-8-6-11(14-3)9(12)7-10(8)13-2/h4,6-7,12H,1,5H2,2-3H3

InChI Key

WPWFNFQROATLTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

P-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031984)
Cytoplasm (HMDB: HMDB0031984)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031984)

Source

Endogenous

Endogenous (HMDB: HMDB0031984)

Plant

Plant (HMDB: HMDB0031984)

Exogenous

Food

Food (HMDB: HMDB0031984)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0031984)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	185.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.66 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.45	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.25 m³·mol⁻¹	ChemAxon
Polarizability	20.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.921	31661259
DarkChem	[M-H]-	143.81	31661259
DeepCCS	[M+H]+	143.382	30932474
DeepCCS	[M-H]-	141.024	30932474
DeepCCS	[M-2H]-	176.073	30932474
DeepCCS	[M+Na]+	151.125	30932474
AllCCS	[M+H]+	142.1	32859911
AllCCS	[M+H-H2O]+	137.9	32859911
AllCCS	[M+NH4]+	146.1	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	142.0	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	143.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.87 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2674 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1903.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	373.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	163.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	226.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	565.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	587.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1223.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	431.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1193.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	405.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	384.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethoxy-4-(2-propenyl)phenol	COC1=CC(O)=C(OC)C=C1CC=C	2557.0	Standard polar	33892256
2,5-Dimethoxy-4-(2-propenyl)phenol	COC1=CC(O)=C(OC)C=C1CC=C	1561.6	Standard non polar	33892256
2,5-Dimethoxy-4-(2-propenyl)phenol	COC1=CC(O)=C(OC)C=C1CC=C	1556.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethoxy-4-(2-propenyl)phenol,1TMS,isomer #1	C=CCC1=CC(OC)=C(O[Si](C)(C)C)C=C1OC	1610.2	Semi standard non polar	33892256
2,5-Dimethoxy-4-(2-propenyl)phenol,1TBDMS,isomer #1	C=CCC1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C=C1OC	1857.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01tc-1900000000-c1b3901c3550c1625418	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-3290000000-16731ba72be8db577fd4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 10V, Positive-QTOF	splash10-0002-0900000000-7b1e8cb9cc0c9fff5209	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 20V, Positive-QTOF	splash10-0002-2900000000-8ce570eb0c43c421a193	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 40V, Positive-QTOF	splash10-0k97-9700000000-1cbf9cf65a9ea75e48f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 10V, Negative-QTOF	splash10-0006-0900000000-5f18b1e62c4398eb3e05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 20V, Negative-QTOF	splash10-0006-0900000000-44ec3bd8d2bce680e447	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 40V, Negative-QTOF	splash10-0a74-4900000000-f585e53b6b1ff686a94e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 10V, Positive-QTOF	splash10-0002-0900000000-adb049ccfe5591d23bc5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 20V, Positive-QTOF	splash10-0002-0900000000-a88fb4ad278c70cf25c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 40V, Positive-QTOF	splash10-014i-9600000000-6224d61fba8159dc6b3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 10V, Negative-QTOF	splash10-0006-0900000000-b336d2e98c182ff7e0b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 20V, Negative-QTOF	splash10-01ox-0900000000-5876d485725a86bf0bab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 40V, Negative-QTOF	splash10-03dm-4900000000-5b42211d9aedc235959e	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008677

KNApSAcK ID

C00055501

Chemspider ID

9227684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11052523

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1635331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,5-Dimethoxy-4-(2-propenyl)phenol (HMDB0031984)

MOL for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

3D MOL for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

3D SDF for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

3D-SDF for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

PDB for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

3D PDB for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

SMILES for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

INCHI for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

Structure for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

3D Structure for HMDB0031984 (2,5-Dimethoxy-4-(2-propenyl)phenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra