Mrv1652305231920272D          

 22 21  0  0  0  0            999 V2000
 9995.4926 9996.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2072 9996.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9219 9996.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6375 9996.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3510 9996.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0664 9996.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7800 9996.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4955 9996.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2110 9996.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9244 9996.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6401 9996.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9244 9997.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0664 9997.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2072 9997.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7776 9996.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0629 9996.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3482 9996.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6335 9996.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9186 9996.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2039 9996.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9186 9997.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3482 9997.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  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
  6 13  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  1  0  0  0  0
 10 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022252

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)

> <INCHI_KEY>
RLCKHJSFHOZMDR-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.09002581606026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,11,15-tetramethylhexadecanoic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.404659163

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.040832283720321

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.27799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytanic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022252

> <GENERIC_NAME>
Phytanic acid

$$$$