Mrv0541 02241220212D          

 14 14  0  0  0  0            999 V2000
   -2.1422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005307

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CCC1=C(C)C=CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3

> <INCHI_KEY>
SQFRYZPEWOZAKJ-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.142736368952797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
2.915878524

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.595050091645906

> <JCHEM_PKA_STRONGEST_BASIC>
-7.278062241294736

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.8454

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
DEHYDRODIHYDROIONONE

> <CAS>
20483-36-7

> <SYNONYMS>
4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone

$$$$