Mrv0541 05061305442D          

 25 25  0  0  0  0            999 V2000
   19.6821    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2674    3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0664    4.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3465    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5260    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1905    1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3700    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4469    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949    3.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  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
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025121

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h4-17H2,1-3H3,(H,23,24)

> <INCHI_KEY>
MCTXSZNBSIMKTO-UHFFFAOYSA-N

> <FORMULA>
C22H38O3

> <MOLECULAR_WEIGHT>
350.5353

> <EXACT_MASS>
350.282095082

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.72838589909177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
7.5990837660000015

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952020083978655

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0535606430380273

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
104.87859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid

> <CAS>
57818-36-7

$$$$