Mrv1652306031605452D          

 24 24  0  0  0  0            999 V2000
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   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8453   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM042518

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCOCCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O3/c1-7-12-22-13-14-23-15-16-24-19-10-8-18(9-11-19)21(5,6)17-20(2,3)4/h8-11H,7,12-17H2,1-6H3

> <INCHI_KEY>
AICDPOZFKCXGRB-UHFFFAOYSA-N

> <FORMULA>
C21H36O3

> <MOLECULAR_WEIGHT>
336.516

> <EXACT_MASS>
336.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.085973750571114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.622213700333333

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.804266501993166

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
100.7724

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(2-propoxyethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(2-(2-(octylphenoxy)ethoxy)ethoxy)ethanesulfonic acid

$$$$