Mrv0541 04121516412D          

 14 15  0  0  0  0            999 V2000
   -1.3551    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677    1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    1.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  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  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004862

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3

> <INCHI_KEY>
KGEKLUUHTZCSIP-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.596978324194104

> <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 acetate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.430583294666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0038392074467

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.465799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bornyl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
L-BORNYL ACETATE

> <CAS>
5655-61-8

> <SYNONYMS>
(-)-Bornyl acetate; (-)Bronyl acetate; BORNYL ACETATE

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