NP-MRD: Showing NP-Card for 1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol (NP0328262)

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Record Information

Version

1.0

Created at

2022-09-12 11:34:52 UTC

Updated at

2022-09-12 11:34:52 UTC

NP-MRD ID

NP0328262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol

Description

SCHEMBL2694371 belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol is found in Citrus iyo. SCHEMBL2694371 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521092D          

 28 27  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    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
 12 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
   -8.3009    2.0238   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841    1.1051   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852    0.9009   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3315    0.3204   -1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -1.0408   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652   -1.4725   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524   -2.8288    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207   -3.2920    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -2.3458    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -2.8766    2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.9698    3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.5768    2.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5717    0.1619    3.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.6669    1.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -0.2335    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.8437   -0.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9422    1.9753   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.4162   -1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.7578   -1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -0.4023   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    0.7556   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    1.2391   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    0.1284   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884    0.5737    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    1.7045   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5859    2.1480    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107    1.0461    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.5673    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    2.1124   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7629    3.0177   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7123    1.6485    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497    0.1421   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5327    1.5848   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197    1.9319   -2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515    0.3660   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    0.1472   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597    1.0218   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417   -1.7945   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900   -1.0405   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -1.5077   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -0.6880    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5481   -3.5582   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295   -2.8520    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -3.4651   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -4.2588    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -1.3804    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -2.2981    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -2.9576    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -3.8857    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -2.4109    3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.9112    4.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -0.1006    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -0.2383    4.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    1.1051    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    1.9698   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.2543   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    0.0476   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.6414   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -0.9244   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -1.2849   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -0.1817    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    0.4731   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    1.6393   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.5554    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    2.1103   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -0.2934   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -0.6952    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -0.3246    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457    0.7850    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    1.3539   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    2.5778   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0596    2.9491   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805    2.5956    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    0.1408    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9011    0.7883   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3128    0.7925    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230    1.9743    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380    2.4245    1.5861 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  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  6
 13 53  1  0
 16 54  1  1
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
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 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
M  END


  Mrv1533004171521092D          

 28 27  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    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
 12 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(O)OOC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H50O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3

> <INCHI_KEY>
RYCPZVNAAFWRCP-UHFFFAOYSA-N

> <FORMULA>
C24H50O4

> <MOLECULAR_WEIGHT>
402.66

> <EXACT_MASS>
402.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.7504674324602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol

> <ALOGPS_LOGP>
8.23

> <JCHEM_LOGP>
8.883764885333335

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.928539512481287

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.322738356244342

> <JCHEM_PKA_STRONGEST_BASIC>
-4.275563722875298

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.73759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol

> <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      22.743  14.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      37.413  16.980   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      38.747  14.670   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      40.080  15.440   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      41.414  13.130   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      56.085  15.440   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   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                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₅₀O₄

Average Mass

402.6600 Da

Monoisotopic Mass

402.37091 Da

IUPAC Name

1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol

Traditional Name

1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(O)OOC(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C24H50O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3

InChI Key

RYCPZVNAAFWRCP-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
Citrus iyo	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Dialkyl peroxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	8.23	ALOGPS
logP	8.88	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	117.74 m³·mol⁻¹	ChemAxon
Polarizability	52.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54291932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol (NP0328262)

MOL for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)

3D MOL for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)

3D SDF for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)

3D-SDF for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)

PDB for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)

3D PDB for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)

SMILES for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)

INCHI for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)

Structure for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)

3D Structure for NP0328262 (1-[(1-hydroxydodecyl)peroxy]dodecan-1-ol)