Mrv0541 05061312182D          

 17 17  0  0  0  0            999 V2000
    4.3536    5.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    5.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    5.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    6.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    5.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034139

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1CC(CC(C)CCCC(C)C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-5-13-10-14(17-15(13)16)9-12(4)8-6-7-11(2)3/h11-14H,5-10H2,1-4H3

> <INCHI_KEY>
ULLOYADYWAAQIV-UHFFFAOYSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.3816

> <EXACT_MASS>
240.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98504657305103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,6-dimethylheptyl)-3-ethyloxolan-2-one

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.873085186333332

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.08140111418444

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.5286

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,6-dimethylheptyl)-3-ethyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
15,5-Farnesanolide

> <CAS>
160775-28-0

$$$$