Mrv0541 02241217432D          

 17 17  0  0  0  0            999 V2000
   -4.2852    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB020015

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

> <INCHI_KEY>
VECVSKFWRQYTAL-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.451659254023316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl benzoate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.0788964546666655

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890653460420984

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.36090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl benzoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020015

> <GENERIC_NAME>
Octyl benzoate

$$$$