Mrv0541 02241220472D          

 18 18  0  0  0  0            999 V2000
    5.4220   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -3.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -5.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -3.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -4.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -5.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -5.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -5.3699    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  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
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB009307

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(=O)OC(C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3

> <INCHI_KEY>
IRKDZQZMTAKZKQ-UHFFFAOYSA-N

> <FORMULA>
C16H24O2

> <MOLECULAR_WEIGHT>
248.3606

> <EXACT_MASS>
248.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.711050367189024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-phenylpropan-2-yl hexanoate

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.667076198999999

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049790872894254

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
74.26730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-phenylpropan-2-yl hexanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009307

> <GENERIC_NAME>
Dimethylbenzyl carbinyl hexanoate

$$$$