Mrv0541 02231219312D          

 18 17  0  0  0  0            999 V2000
   27.7666  -13.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0522  -11.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0512  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9089  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7657  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3369  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1945  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9081  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4802  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6224  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6234  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378  -13.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0512  -14.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9089  -14.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4791  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936  -14.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0522  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086967

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)

> <INCHI_KEY>
FUYCAQNCWDAOLQ-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09087535867657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,12-trimethyltridecanoic acid

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
5.783934071666668

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044406408929313

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
76.92639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyltridecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0086967

> <GENERIC_NAME>
Trimethyltridecanoic acid

$$$$