Mrv0541 05061312212D          

 17 19  0  0  0  0            999 V2000
    4.3481    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -1.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB020910

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CC2C1CC=C(C=O)C1C(=O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-14(2)6-11-10(14)5-4-9(8-16)13-12(17)7-15(11,13)3/h4,8,10-11,13H,5-7H2,1-3H3

> <INCHI_KEY>
HMBNCKSBZMIUGA-UHFFFAOYSA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.3181

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.512135510812243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,10,10-trimethyl-4-oxotricyclo[7.2.0.0²,⁵]undec-6-ene-6-carbaldehyde

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.2109839896666674

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.311450193683452

> <JCHEM_PKA_STRONGEST_BASIC>
-4.988224452420422

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
67.1535

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,10,10-trimethyl-4-oxotricyclo[7.2.0.0²,⁵]undec-6-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020910

> <GENERIC_NAME>
Collybial

$$$$