Mrv0541 05061310192D          

 15 16  0  0  0  0            999 V2000
    4.7231   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4918

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)OC1CC2CCC1(C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3

> <INCHI_KEY>
FAFMZORPAAGQFV-UHFFFAOYSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.687925497741137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.131119141666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039714062654326

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.09270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4918

> <NAME>
Isobornyl propionate

> <CAS>
2756-56-1

> <SYNONYMS>
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl propionate; 1-Aminocyclohexanecarboxylic acid; Exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl propionate; Exo-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl propanoate; Exo-2-Bornyl propionate; Exo-2-Camphanyl propionate; FEMA 2163; Iso-bornyl N-propionate; Isoborneol, propionate; Isoborneol, propionate (8CI); Isobornyl propanoate; Isobornyl propionic acid; So-bornyl N-propionate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

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