Mrv0541 02241208252D          

 14 14  0  0  0  0            999 V2000
   -0.3700   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019240

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CC1=CC=C(C=C1)C(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3

> <INCHI_KEY>
ZFNVDHOSLNRHNN-UHFFFAOYSA-N

> <FORMULA>
C13H18O

> <MOLECULAR_WEIGHT>
190.2814

> <EXACT_MASS>
190.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.815898425021537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-[4-(propan-2-yl)phenyl]propanal

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6849419470000013

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.818165253439044

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021715808892327

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.80649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclamen aldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019240

> <GENERIC_NAME>
3-(4-Isopropylphenyl)-2-methylpropanal

$$$$