Mrv0541 02241212472D          

 13 13  0  0  0  0            999 V2000
   -0.3354    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026105

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1(CCC(C)=CC1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-5-13-12(10(2)3)8-6-11(4)7-9-12/h6,10H,5,7-9H2,1-4H3

> <INCHI_KEY>
RRBKCTRIOFQEIN-UHFFFAOYSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.801987757740424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethoxy-1-methyl-4-(propan-2-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.330139425999999

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168337037384604

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
57.807700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethoxy-4-isopropyl-1-methylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Ethoxy-p-menth-1-ene

$$$$