NP-MRD: Showing NP-Card for Octylparaben (NP0008303)

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Record Information

Version

2.0

Created at

2020-12-09 05:55:42 UTC

Updated at

2021-07-15 17:00:01 UTC

NP-MRD ID

NP0008303

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Octylparaben

Provided By

NPAtlas

Description

Octylparaben is found in Microbulbifer sp. Based on a literature review very few articles have been published on octyl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106093D          

 40 40  0  0  0  0            999 V2000
   -5.8521   -0.9126   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -0.5789    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2318   -1.1324    0.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0766   -0.5883    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9891    0.9136    0.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8362    1.4178   -0.6735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5457    0.8353   -0.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6376    1.3476   -1.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7878    0.7098   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.9063   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    1.6807   -1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.2505   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.6124    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.2392    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -0.9825    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -1.6253    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -0.1229   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    0.4735   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -2.0059   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5818   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -0.3431   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    0.5036    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -1.0739    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -0.8568    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -2.2355    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -1.0126    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -0.9490   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.1593    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.3601   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.5239   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.1743   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    1.0720    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.2753   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.4532   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.0198   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.8216    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.9215    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -1.1289    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092    0.0435   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    1.1553   -1.6927 H   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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END

     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.8521   -0.9126   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -0.5789    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -1.1324    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -0.5883    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    0.9136    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    1.4178   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    0.8353   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    1.3476   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.7098   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.9063   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    1.6807   -1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.2505   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.6124    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.2392    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -0.9825    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -1.6253    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -0.1229   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    0.4735   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -2.0059   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5818   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -0.3431   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    0.5036    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -1.0739    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -0.8568    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -2.2355    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -1.0126    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -0.9490   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.1593    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.3601   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.5239   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.1743   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    1.0720    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.2753   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.4532   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.0198   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.8216    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.9215    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -1.1289    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092    0.0435   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    1.1553   -1.6927 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END


  Mrv1652306242106093D          

 40 40  0  0  0  0            999 V2000
   -5.8521   -0.9126   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -0.5789    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2318   -1.1324    0.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0766   -0.5883    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9891    0.9136    0.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8362    1.4178   -0.6735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5457    0.8353   -0.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6376    1.3476   -1.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7878    0.7098   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.9063   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    1.6807   -1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.2505   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.6124    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.2392    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -0.9825    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -1.6253    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -0.1229   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    0.4735   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -2.0059   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5818   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -0.3431   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    0.5036    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -1.0739    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -0.8568    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -2.2355    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -1.0126    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -0.9490   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.1593    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.3601   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.5239   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.1743   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    1.0720    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.2753   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.4532   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.0198   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.8216    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.9215    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -1.1289    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092    0.0435   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    1.1553   -1.6927 H   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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3

> <INCHI_KEY>
RIKCMEDSBFQFAL-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.338

> <EXACT_MASS>
250.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.502584030697406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.775331133

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500022184827213

> <JCHEM_PKA_STRONGEST_BASIC>
-6.06441080913955

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
72.3418

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.8521   -0.9126   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -0.5789    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -1.1324    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -0.5883    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    0.9136    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    1.4178   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    0.8353   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    1.3476   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.7098   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.9063   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    1.6807   -1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.2505   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.6124    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.2392    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -0.9825    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -1.6253    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -0.1229   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    0.4735   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -2.0059   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5818   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -0.3431   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    0.5036    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -1.0739    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -0.8568    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -2.2355    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -1.0126    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -0.9490   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.1593    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.3601   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.5239   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.1743   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    1.0720    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.2753   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.4532   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.0198   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.8216    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.9215    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -1.1289    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092    0.0435   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    1.1553   -1.6927 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
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  3 24  1  0
  3 25  1  0
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  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.852  -0.913  -1.014  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.555  -0.579   0.423  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.232  -1.132   0.882  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.077  -0.588   0.062  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.989   0.914   0.160  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.836   1.418  -0.674  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.546   0.835  -0.197  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.638   1.348  -1.033  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.788   0.710  -0.464  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.056   0.906  -0.931  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.233   1.681  -1.904  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.233   0.251  -0.345  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.120  -0.612   0.725  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.218  -1.239   1.290  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.466  -0.983   0.754  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.553  -1.625   1.341  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.612  -0.123  -0.317  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.498   0.474  -0.843  0.00  0.00           C+0
HETATM   19  H   UNK     0      -5.856  -2.006  -1.196  0.00  0.00           H+0
HETATM   20  H   UNK     0      -6.917  -0.582  -1.196  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.238  -0.343  -1.722  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.651   0.504   0.557  0.00  0.00           H+0
HETATM   23  H   UNK     0      -6.340  -1.074   1.037  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.091  -0.857   1.939  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.271  -2.236   0.783  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.156  -1.013   0.560  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.073  -0.949  -0.965  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.855   1.159   1.238  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.954   1.360  -0.185  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.796   2.524  -0.576  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.974   1.174  -1.748  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.309   1.072   0.849  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.514  -0.275  -0.343  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.725   2.453  -0.953  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.449   1.020  -2.063  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.144  -0.822   1.154  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.121  -1.922   2.137  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.004  -1.129   2.107  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.609   0.044  -0.698  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.616   1.155  -1.693  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3   22   23                                             
CONECT    3    2    4   24   25                                             
CONECT    4    3    5   26   27                                             
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9   34   35                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   38                                                       
CONECT   17   15   18   39                                                  
CONECT   18   17   12   40                                                  
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

RDKit          3D

40 40  0  0  0  0  0  0  0  0999 V2000
   -5.8521   -0.9126   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546   -0.5789    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -1.1324    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -0.5883    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    0.9136    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    1.4178   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    0.8353   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    1.3476   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.7098   -0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.9063   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    1.6807   -1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.2505   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.6124    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.2392    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -0.9825    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -1.6253    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -0.1229   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    0.4735   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -2.0059   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -0.5818   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -0.3431   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    0.5036    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -1.0739    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -0.8568    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -2.2355    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -1.0126    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734   -0.9490   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.1593    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.3601   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.5239   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.1743   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    1.0720    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.2753   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.4532   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.0198   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.8216    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.9215    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -1.1289    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092    0.0435   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    1.1553   -1.6927 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Octyl 4-hydroxybenzoic acid	Generator
4-Hydroxy-benzoic acid octyl ester	ChEMBL
4-Hydroxy-benzoate octyl ester	Generator

Chemical Formula

C₁₅H₂₂O₃

Average Mass

250.3380 Da

Monoisotopic Mass

250.15689 Da

IUPAC Name

octyl 4-hydroxybenzoate

Traditional Name

octyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCOC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3

InChI Key

RIKCMEDSBFQFAL-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Microbulbifer sp.	NPAtlas	19226298

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
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	5.28	ALOGPS
logP	4.78	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.34 m³·mol⁻¹	ChemAxon
Polarizability	29.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005282

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Octylparaben (NP0008303)

MOL for NP0008303 (Octylparaben)

3D MOL for NP0008303 (Octylparaben)

3D SDF for NP0008303 (Octylparaben)

3D-SDF for NP0008303 (Octylparaben)

PDB for NP0008303 (Octylparaben)

3D PDB for NP0008303 (Octylparaben)

SMILES for NP0008303 (Octylparaben)

INCHI for NP0008303 (Octylparaben)

Structure for NP0008303 (Octylparaben)

3D Structure for NP0008303 (Octylparaben)