Mrv1572004251605402D          

 28 27  0  0  0  0            999 V2000
   -0.5743    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    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
  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  2  0  0  0  0
 10 11  1  4  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
 17 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  2  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009075

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h9-10,24-26H,2-8,11-21H2,1H3

> <INCHI_KEY>
QQVGEJLUEOSDBB-UHFFFAOYSA-N

> <FORMULA>
C23H44O5

> <MOLECULAR_WEIGHT>
400.6

> <EXACT_MASS>
400.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.192502595524175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,2-bis(hydroxymethyl)propyl octadec-9-enoate

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.709683063000002

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.992246654727637

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420933630822972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8433907930636515

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
115.63769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-bis(hydroxymethyl)propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Octadecenoic acid (9Z)-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester

> <CAS>
10332-32-8

$$$$