Benzoquinoneacetic acid.mol
  Mrv0541 02231219292D          

 23 22  0  0  0  0            999 V2000
   -5.3594   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -1.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708    0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
  4 19  1  0  0  0  0
  8 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002337

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21(22)23/h17-20H,6-16H2,1-5H3,(H,22,23)

> <INCHI_KEY>
ORMFWDWAJNERRN-UHFFFAOYSA-N

> <FORMULA>
C21H42O2

> <MOLECULAR_WEIGHT>
326.557

> <EXACT_MASS>
326.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11888726205349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,12,16-tetramethylheptadecanoic acid

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
7.849227827999999

> <ALOGPS_LOGS>
-6.78

> <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>
99.87899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
THMD

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002337

> <GENERIC_NAME>
Homophytanic acid

> <SYNONYMS>
4,8,12,16-tetramethylheptadecanoate; 4,8,12,16-tetramethylheptadecanoic acid; 4,8,12,16-tetramethylheptadecanoic acid  4,8,12,16-tetramethylheptadecanoate; 4,8,12,16-tetramethylheptadecanoic acid  4,8,12,16-tetramethylheptadecanoic acid; Homophytanate

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