Mrv0541 05061308402D          

 12 12  0  0  0  0            999 V2000
    2.0796   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029604

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C=C)C(=O)C1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3

> <INCHI_KEY>
VDWHYKNCKVKWIG-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.847738812368824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,3-dimethyloxiran-2-yl)-2,2-dimethylbut-3-en-1-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.6098584093333335

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.77105504923348

> <JCHEM_PKA_STRONGEST_BASIC>
-4.278489250054236

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
47.82900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,3-dimethyloxiran-2-yl)-2,2-dimethylbut-3-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Epoxyartemisia ketone

> <CAS>
79507-83-8

$$$$