Mrv1572004221603452D          

 18 19  0  0  1  0            999 V2000
    4.5405    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1197    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2074   -0.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    1.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -1.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    1.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  6  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 11 16  1  6  0  0  0
 16 12  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM014931

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@](C)([C@@]([H])(C1)OC(=O)C(C)=C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11-,14+/m1/s1

> <INCHI_KEY>
IAXXETNIOYFMLW-GYSYKLTISA-N

> <FORMULA>
C14H22O2

> <MOLECULAR_WEIGHT>
222.328

> <EXACT_MASS>
222.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.814993769602964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.815760124333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8410708418401045

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.470600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propenoic acid, 2-methyl-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-

> <CAS>
7534-94-3

> <SYNONYMS>
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate; exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methacrylate; Isobornyl methacrylate

$$$$