Mrv2104 02212311102D          

 11 12  0  0  0  0            999 V2000
   -0.4241    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -2.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002627

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CCC(CC1)C1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-8-3-5-9(6-4-8)10(2)7-11-10/h3,9H,4-7H2,1-2H3

> <INCHI_KEY>
PJGRMBOWSWHGDV-UHFFFAOYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.272081967492655e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
18.32475195308992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-(4-methylcyclohex-3-en-1-yl)oxirane

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.289091113333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202588274651706

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
46.4955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-(4-methylcyclohex-3-en-1-yl)oxirane

> <JCHEM_VEBER_RULE>
1

$$$$