NP-MRD: Showing NP-Card for 2-methyl-5-nonadecylbenzene-1,3-diol (NP0325331)

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Record Information

Version

2.0

Created at

2022-09-12 06:00:42 UTC

Updated at

2022-09-12 06:00:42 UTC

NP-MRD ID

NP0325331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methyl-5-nonadecylbenzene-1,3-diol

Description

2-Methyl-5-nonadecylbenzene-1,3-diol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 2-methyl-5-nonadecylbenzene-1,3-diol is found in Polygonum maritimum. 2-Methyl-5-nonadecylbenzene-1,3-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171506562D          

 28 28  0  0  0  0            999 V2000
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
M  END

     RDKit          3D

 74 74  0  0  0  0  0  0  0  0999 V2000
    9.6669    0.5819    3.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0162    0.2075    2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7377   -0.5221    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.9637    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062    0.2353    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    1.1900    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.5919    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    0.0882    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    1.1644   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    0.5926   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.0096   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -0.5876   -1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    0.4712   -2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -0.0552   -3.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -0.6641   -3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    0.2876   -2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -0.3431   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -1.5153   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -2.1190   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706   -1.1648    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363   -1.0173    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0916   -0.1242    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209   -0.0126    3.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0262    0.6678    1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8585    1.6442    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1702    0.5310    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1118    1.3278   -0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108   -0.3644   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.8410    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150    1.4538    3.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5061   -0.2589    4.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069   -0.4166    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532    1.1520    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -1.4529    2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    0.1405    3.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -1.4994    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.6165    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    0.7027    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.1710   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    2.0662    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    1.6140    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    1.3618    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -0.2419    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -0.2379    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -0.8300    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    1.9317    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.7309   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.4740   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.1020   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.6768   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.9135   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -1.3913   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -0.9654   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    1.3824   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    0.8060   -3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.8838   -4.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.7129   -4.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -1.0017   -4.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.5707   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    1.1956   -3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.5538   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850    0.4070   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -0.6914   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -1.2768   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -2.3154   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -2.9401    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057   -2.6037   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873   -1.6543    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4734    0.6408    4.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6327    2.0641    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3493    1.1513    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2348    2.4510    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2385    1.2510   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5311   -0.4679   -1.6019 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 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
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 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 28 74  1  0
M  END


  Mrv1533004171506562D          

 28 28  0  0  0  0            999 V2000
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC1=CC(O)=C(C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23(2)26(28)22-24/h21-22,27-28H,3-20H2,1-2H3

> <INCHI_KEY>
GBHKLFZDHYFGKG-UHFFFAOYSA-N

> <FORMULA>
C26H46O2

> <MOLECULAR_WEIGHT>
390.652

> <EXACT_MASS>
390.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.038812677057834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-nonadecylbenzene-1,3-diol

> <ALOGPS_LOGP>
9.36

> <JCHEM_LOGP>
10.395193921333334

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.097943343028405

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.75592136945648

> <JCHEM_PKA_STRONGEST_BASIC>
-5.645665649305266

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.92019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-nonadecylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      38.677 -20.790   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      36.009 -25.410   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+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   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-Methyl-5-nonadecylresorcinol	MeSH

Chemical Formula

C₂₆H₄₆O₂

Average Mass

390.6520 Da

Monoisotopic Mass

390.34978 Da

IUPAC Name

2-methyl-5-nonadecylbenzene-1,3-diol

Traditional Name

2-methyl-5-nonadecylbenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC1=CC(O)=C(C)C(O)=C1

InChI Identifier

InChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23(2)26(28)22-24/h21-22,27-28H,3-20H2,1-2H3

InChI Key

GBHKLFZDHYFGKG-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
Polygonum maritimum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
O-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	9.36	ALOGPS
logP	10.4	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	122.92 m³·mol⁻¹	ChemAxon
Polarizability	53.04 Å³	ChemAxon
Number of Rings	1	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

25242923

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methyl-5-nonadecylbenzene-1,3-diol (NP0325331)

MOL for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)

3D MOL for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)

3D SDF for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)

3D-SDF for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)

PDB for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)

3D PDB for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)

SMILES for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)

INCHI for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)

Structure for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)

3D Structure for NP0325331 (2-methyl-5-nonadecylbenzene-1,3-diol)