Mrv1652309052215162D          

 24 24  0  0  1  0            999 V2000
   -3.5271    3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    4.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    5.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    3.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3261    2.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
  6 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0214075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC\C=C1\[C@@H](O)C(=C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h17,20,22H,2-16H2,1H3/b19-17-/t20-/m0/s1

> <INCHI_KEY>
HFEZVKMFKXUREP-BAJRHXEMSA-N

> <FORMULA>
C21H36O3

> <MOLECULAR_WEIGHT>
336.516

> <EXACT_MASS>
336.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56012823641882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,4R)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

> <JCHEM_LOGP>
6.745998268000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.968293103937235

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.379884274877147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6642440151797535

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
100.74369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,4R)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0214075

> <GENERIC_NAME>
(3z,4r)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

$$$$