Mrv1652309272007402D          

 14 13  0  0  0  0            999 V2000
10002.406710004.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.121610004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.835810004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.551510004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.982710004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010003.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010002.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.985110002.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.414810002.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.691810004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.979010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.406710003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  1  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026038

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC[C@@](C)(OC(C)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1

> <INCHI_KEY>
UWKAYLJWKGQEPM-LBPRGKRZSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.126821435925468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3,7-dimethylocta-1,6-dien-3-yl acetate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.088617863

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.02149057526329

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.3581

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-linalyl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Linalyl acetate

$$$$