Mrv0541 10101422262D          

 16 16  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013168

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCOC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3

> <INCHI_KEY>
DUKPKQFHJQGTGU-UHFFFAOYSA-N

> <FORMULA>
C13H18O3

> <MOLECULAR_WEIGHT>
222.2802

> <EXACT_MASS>
222.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.495846659591194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.536193803000001

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.719646947740639

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287620776552029

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
63.139800000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoic acid, 2-hydroxy-, hexyl ester

> <CAS>
6259-76-3

> <SYNONYMS>
hexyl salicylate; Hexyl salicylate

$$$$