Mrv0541 02241219492D          

 17 17  0  0  0  0            999 V2000
    2.4161   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
 10  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
  5 12  1  0  0  0  0
 17  9  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
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012473

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCCCCCCCCCCCC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3

> <INCHI_KEY>
ALHUZKCOMYUFRB-UHFFFAOYSA-N

> <FORMULA>
C16H30O

> <MOLECULAR_WEIGHT>
238.4088

> <EXACT_MASS>
238.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.42672946247373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclopentadecan-1-one

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.776331345999999

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.351892187181589

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
74.205

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentadecanone, 3-methyl-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012473

> <GENERIC_NAME>
3-Methylcyclopentadecanone

$$$$