Mrv1652303192001453D          

 13 12  0  0  0  0            999 V2000
   -4.0438    1.9393   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -0.5552   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -2.3159    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -0.1504    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    0.9608    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.1207    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -0.7010    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    0.5950    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.9623   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    0.7822   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -0.9652    0.8447 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7779    0.8641   -2.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    0.8339    0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  2  3  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000584

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@H](CCOC=O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3/t11-/m1/s1

> <INCHI_KEY>
DZNVIZQPWLDQHI-LLVKDONJSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.309902707099116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3,7-dimethyloct-6-en-1-yl formate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.144482019666666

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816485776592752

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.14710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3,7-dimethyloct-6-en-1-yl formate

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000584

> <GENERIC_NAME>
Citronellolformate

$$$$