Mrv1652303192000273D          

 15 15  0  0  0  0            999 V2000
    5.0818    1.7752   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.7101   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    0.8037    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.5108    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -0.0899   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -0.3662   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.3360    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -1.6637    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -0.4235    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.7217    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597   -0.3047   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    0.2976   -1.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0419   -1.3247   -0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4056   -1.5678    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -0.5134   -1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000173

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCC[C@H]1OC[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1

> <INCHI_KEY>
SJLDHKPBFAHHSI-OLZOCXBDSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.349

> <EXACT_MASS>
214.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.779617786417013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.411111617

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042878951001777

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.83340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000173

> <GENERIC_NAME>
4-Methyl-2-nonyl-1,3-dioxolane

$$$$