Mrv1652305062021412D          

 21 20  0  0  0  0            999 V2000
 9989.4860 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1995 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9152 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6328 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9152 9985.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.7704 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.0547 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3412 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6255 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9120 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1964 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4816 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7668 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0519 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3370 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.6222 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.9074 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.1924 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4777 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.7608 9984.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.4777 9985.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 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>
BMDB0109693

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)

> <INCHI_KEY>
YETXGSGCWODRAA-UHFFFAOYSA-N

> <FORMULA>
C19H38O2

> <MOLECULAR_WEIGHT>
298.5038

> <EXACT_MASS>
298.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.509088625069595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-methyloctadecanoic acid

> <ALOGPS_LOGP>
8.22

> <JCHEM_LOGP>
7.432739204

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.83419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-methyloctadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109693

> <GENERIC_NAME>
​17-Methyloctadecanoic acid

$$$$