Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
   -0.0326    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    1.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4681   -1.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  1  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000659

> <DATABASE_NAME>
CDB

> <SMILES>
CC(=C)[C@@H]1CCC(C=O)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m0/s1

> <INCHI_KEY>
RUMOYJJNUMEFDD-JTQLQIEISA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.303136137791704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.2528889983333333

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.326978487493531

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.2721

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000659

> <GENERIC_NAME>
Perillaldehyde

$$$$