Mrv1652303192001283D          

 14 13  0  0  0  0            999 V2000
   -3.8781    0.0240   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.4529    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -1.5385   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    1.1941   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -0.0257    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -1.1898    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    0.8220    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.4154   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -0.4573    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.3899    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    0.3569    0.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4404   -1.2412   -0.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1415    0.9374    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.8805    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000277

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3/t12-/m1/s1

> <INCHI_KEY>
RBGLEUBCAJNCTR-GFCCVEGCSA-N

> <FORMULA>
C13H26O

> <MOLECULAR_WEIGHT>
198.35

> <EXACT_MASS>
198.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.10780589069524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.492834503

> <ALOGPS_LOGS>
-5.26

> <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>
62.1259

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000277

> <GENERIC_NAME>
6,10-Dimethyl-2-undecanone

$$$$