Mrv2104 02212314352D          

 13 13  0  0  0  0            999 V2000
   -0.2232    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -1.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -2.1064    0.0000 C   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  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002633

> <DATABASE_NAME>
phytohub

> <SMILES>
COC(=O)C1CCC(CC1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h9-10H,1,4-7H2,2-3H3

> <INCHI_KEY>
BPHNIGJZJBBHCU-UHFFFAOYSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.263

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.43090546816522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-(prop-1-en-2-yl)cyclohexane-1-carboxylate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.7070116060000005

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.06287921553948

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.090700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(prop-1-en-2-yl)cyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$