Mrv1572004191601592D          

 27 26  0  0  1  0            999 V2000
   10.1940    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    0.9355    0.0000 H   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  4  1  0  0  0  0
 12  9  2  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
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  6  0  0  0
 23 20  2  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25  9  1  0  0  0  0
 26 12  1  0  0  0  0
 19 27  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM007243

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC(=O)OCCO)=C(/[H])C[C@]([H])(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3/b12-9-/t19-/m1/s1

> <INCHI_KEY>
XLMXUUQMSMKFMH-UZRURVBFSA-N

> <FORMULA>
C20H38O4

> <MOLECULAR_WEIGHT>
342.52

> <EXACT_MASS>
342.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.158992459340325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyethyl (9Z,12R)-12-hydroxyoctadec-9-enoate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.852871968

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.401256348683585

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096552118684944

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3110896581738958

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
100.13309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyethyl (9Z,12R)-12-hydroxyoctadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
POLYOXYETHYLENE (600) MONORICINOLEATE

> <CAS>
977137-78-2

> <SYNONYMS>
9-Octadecenoic acid, 12-hydroxy-, 2-hydroxyethyl ester, (9Z,12R)-; Polyoxyethylene (600) mono- ricinoleate

$$$$