Mrv0541 05061306282D          

 14 14  0  0  0  0            999 V2000
   -4.0125    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    5.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    6.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    5.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006060

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C/CC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6-

> <INCHI_KEY>
QFXOXDSHNXAFEY-SREVYHEPSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.241973391189152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2Z)-oct-2-en-1-yl]oxolan-2-one

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.394139058666666

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043233237063442

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.97350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2Z)-oct-2-en-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(Z)-4-HYDROXY-6-DODECENOIC ACID LACTONE

> <CAS>
18679-18-0

$$$$