Mrv1652306031607512D          

 17 18  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    3.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013846

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C=C2CCCC(C)(C)C2CC1(C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h9,11,14H,6-8,10H2,1-5H3

> <INCHI_KEY>
NOMWSTMYQKABST-UHFFFAOYSA-N

> <FORMULA>
C16H26O

> <MOLECULAR_WEIGHT>
234.383

> <EXACT_MASS>
234.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.56559957898621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3,8,8-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.243751779333332

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.261112344919333

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416941319352592

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
72.81729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethanone, 1-(1,2,3,5,6,7,8,8a-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)-

> <CAS>
68155-66-8

> <SYNONYMS>
1-(2,3,8,8-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)ethan-1-one

$$$$