LMFA01020008
  Mrv1652304032018322D          

 17 16  0  0  0  0            999 V2000
    7.8577    5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867    5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5722    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0012    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4302    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1447    5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8592    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5737    5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0027    5.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    7.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062089

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(C)CCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)

> <INCHI_KEY>
XKLJLHAPJBUBNL-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.403

> <EXACT_MASS>
242.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.79356551161832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-methyltetradecanoic acid

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
5.6544645440000005

> <ALOGPS_LOGS>
-5.61

> <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>
72.4302

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-methyltetradecanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062089

> <GENERIC_NAME>
(+)-12-Methyltetradecanoic acid

$$$$