Mrv1652306031607522D          

 19 19  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    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
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044198

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(19)9-7-17/h6-9,13-16,19H,10-12H2,1-5H3

> <INCHI_KEY>
KQXPSMKJRRCWGA-UHFFFAOYSA-N

> <FORMULA>
C18H30O

> <MOLECULAR_WEIGHT>
262.437

> <EXACT_MASS>
262.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58839071298905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4,6,8-trimethylnonan-2-yl)phenol

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
6.4431589240000005

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.26821333663415

> <JCHEM_PKA_STRONGEST_BASIC>
-5.444344142978967

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
83.48149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4,6,8-trimethylnonan-2-yl)phenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-(4,6,8-trimethylnonan-2-yl)phenol

$$$$