Mrv0541 05061308322D          

 30 29  0  0  0  0            999 V2000
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    9.1993    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 30 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029441

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28(30)26-27(29)24-22-20-18-10-8-6-4-2/h3-26H2,1-2H3

> <INCHI_KEY>
ZTFSMCSELVOHIY-UHFFFAOYSA-N

> <FORMULA>
C28H54O2

> <MOLECULAR_WEIGHT>
422.7272

> <EXACT_MASS>
422.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
57.80425314437921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosane-10,12-dione

> <ALOGPS_LOGP>
9.50

> <JCHEM_LOGP>
11.065147436

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252068464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423207

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
131.9648

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosane-10,12-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
10,12-Octacosanedione

$$$$