Mrv1652309272007432D          

 19 18  0  0  0  0            999 V2000
 9998.0191 9996.3818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.3045 9995.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5898 9996.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8754 9995.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1598 9996.3818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.4463 9995.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7309 9996.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0153 9995.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3019 9996.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5843 9995.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3019 9997.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1598 9997.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7341 9995.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4487 9996.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1634 9995.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8780 9996.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5930 9995.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8780 9997.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0191 9997.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  6  0  0  0
  2  3  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
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 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
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000278

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3/t16-,17-/m1/s1

> <INCHI_KEY>
WHWDWIHXSPCOKZ-IAGOWNOFSA-N

> <FORMULA>
C18H36O

> <MOLECULAR_WEIGHT>
268.485

> <EXACT_MASS>
268.276615779

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.164886689684195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,10R)-6,10,14-trimethylpentadecan-2-one

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
6.558128259333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643326578756167

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270869926130766

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
85.07849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,10R)-6,10,14-trimethylpentadecan-2-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000278

> <GENERIC_NAME>
6,10,14-Trimethyl-pentadecan-2-one

$$$$