Mrv0541 02241215032D          

 14 14  0  0  0  0            999 V2000
   -0.1650   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    0.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    1.8966    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  1  0  0  0  0
  4 13  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009066

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OCCC1CC=C(C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3

> <INCHI_KEY>
HBRWKAJTMKFEQR-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.27501755221117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
2.4273837113333334

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993833836766292

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.65710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009066

> <GENERIC_NAME>
alpha-Campholene acetate

$$$$