3D structure for 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene (DB02080)

446308
  -OEChem-10051719483D

61 61  0     0  0  0  0  0  0999 V2000
   -1.2561   -2.3586   -0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -1.6269    0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398    0.8108    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    2.7466   -0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935   -0.1585   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.6459    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    1.2982   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.7539   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -0.0620   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -1.0579    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    3.1795    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    0.9999    2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246    1.2763    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.9570   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -0.0902   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.4962   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -0.6294   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.8324   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -3.1398    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -2.9940    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471   -1.4308    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    0.0365    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    2.1969    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    2.9675   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    3.4297   -2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    1.9522   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    1.6423   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    0.2906   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    0.6346   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -1.0387   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175   -0.5770    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -1.2968    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -2.0121   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    3.7132    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    3.5041    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    3.5026    2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -0.0609    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    1.1069    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    1.4681    3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    0.2002    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    1.7091    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.6733    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -2.5182    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    0.8510   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -3.4490    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -0.1065   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -2.7886    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -4.1898    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -3.6095    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -3.3145   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775   -1.7289    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -2.0402    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    0.3397    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773    0.2042    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    2.5201    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500    2.3778    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    4.0374   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    2.6135   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    3.2271   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    4.5093   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    3.0695   -2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02080

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEUDUECKTWTQQR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COCCOCCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3

> <INCHI_KEY>
HEUDUECKTWTQQR-UHFFFAOYSA-N

> <FORMULA>
C21H36O4

> <MOLECULAR_WEIGHT>
352.5081

> <EXACT_MASS>
352.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.4368055128679914e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.332845914297266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-4-(2,4,4-trimethylpentan-2-yl)benzene

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.695907842333332

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.636955910316358

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
102.5433

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene (DB02080)

Structure for 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene (DB02080)