Mrv0541 02231219262D          

 16 15  0  0  0  0            999 V2000
   30.0584   -4.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3439   -3.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7718   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9141   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6295   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0574   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6286   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4863   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9151   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3430   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2007   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7718   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1997   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9141   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6295   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3439   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002221

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)

> <INCHI_KEY>
QFIWFUDXERFOIY-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.914444240158662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10-trimethylundecanoic acid

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.150763923666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999793865317857

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.7503

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10-trimethylundecanoate

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002221

> <GENERIC_NAME>
2,6,10-Trimethylundecanoic acid

> <SYNONYMS>
2,6,10-Trimethylundecanoate; 2,6,10-trimethylundecanoic acid

$$$$