Mrv0541 05061307212D          

 30 29  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4019   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4032   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 O   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
  6  5  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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 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
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 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027934

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H56O2/c1-2-3-4-22-25-28(30)26-23-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-27-29/h29H,2-27H2,1H3

> <INCHI_KEY>
PTZHJVIKISISFU-UHFFFAOYSA-N

> <FORMULA>
C28H56O2

> <MOLECULAR_WEIGHT>
424.743

> <EXACT_MASS>
424.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.719433893219254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-hydroxyoctacosan-7-one

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
10.295752180666666

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922574907291213

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
133.2003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-hydroxyoctacosan-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
28-Hydroxy-7-octacosanone

> <CAS>
138416-85-0

$$$$