Mrv1652306031608402D          

 26 26  0  0  0  0            999 V2000
   -4.6993    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    4.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    4.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    3.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    3.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    4.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044908

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC(CCCCCC)COC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O3/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)19-26-23(25)21-15-17-22(24)18-16-21/h15-18,20,24H,3-14,19H2,1-2H3

> <INCHI_KEY>
AWTUIOQHXHBRDW-UHFFFAOYSA-N

> <FORMULA>
C23H38O3

> <MOLECULAR_WEIGHT>
362.554

> <EXACT_MASS>
362.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.36956847167739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hexyldecyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
8.23

> <JCHEM_LOGP>
8.252284614333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.499791518778741

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064422034495359

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.0204

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexyldecyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-hexyldecyl p-hydroxybenzoate

$$$$