Mrv1533007131513532D          

 18 18  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007647

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

> <INCHI_KEY>
JYCQQPHGFMYQCF-UHFFFAOYSA-N

> <FORMULA>
C16H26O2

> <MOLECULAR_WEIGHT>
250.382

> <EXACT_MASS>
250.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.23454988650713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.146732355333334

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173101513024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541094853982013

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
75.7051

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triton X

> <JCHEM_VEBER_RULE>
1

> <NAME>
ALPHA-(P-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL)-OMEGA-HYDROXYPOLY(OXYETHYLENE)(1 MOL)

> <CAS>
2315-67-5

> <SYNONYMS>
2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethanol bzw  4-Octylphenol mono-ethoxylate (OPE1O); ALPHA-(P-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL)-OMEGA-HYDROXYPOLY(OXYETHYLENE)(GREATER THAN 1 MOL); Triton X 305

$$$$