Mrv0541 02241212522D          

 28 28  0  0  0  0            999 V2000
   -4.9868   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026463

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(O)CC(O)CCC1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21-22,25-26H,4-14,16,19H2,1-3H3

> <INCHI_KEY>
JPTWXRLYILAXIR-UHFFFAOYSA-N

> <FORMULA>
C24H42O4

> <MOLECULAR_WEIGHT>
394.5879

> <EXACT_MASS>
394.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.72019090914746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)hexadecane-3,5-diol

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
5.993623588999999

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.57432118823903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87143912475269

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208399833925805

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
116.33600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)hexadecane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl-[12]-gingerdiol

$$$$