Mrv1533005141512322D          

 21 21  0  0  0  0            999 V2000
   -0.5426    5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    4.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7939    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
CHEM041987

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC=CCC1C(CCCCCCCC([O-])=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1

> <INCHI_KEY>
BZXZFDKIRZBJEP-UHFFFAOYSA-M

> <FORMULA>
C18H29O3

> <MOLECULAR_WEIGHT>
293.428

> <EXACT_MASS>
293.212218374

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.29685489920164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoate

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.081722867666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7217866991076605

> <JCHEM_PKA_STRONGEST_BASIC>
-7.422117548650318

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
96.9996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-oxo-2-(cis-2'-pentenyl)-cyclopentane-1-octanoate

$$$$