Mrv0541 02241215542D          

 11 11  0  0  0  0            999 V2000
   -0.8252   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019631

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3

> <INCHI_KEY>
OGCGGWYLHSJRFY-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06030441612316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
1.9440789003333343

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.072617519929366

> <JCHEM_PKA_STRONGEST_BASIC>
-6.951480506734948

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.316900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
campholenic aldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019631

> <GENERIC_NAME>
(R)-Campholenic aldehyde

$$$$